methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate

• ChemBase ID: 585733
• Molecular Formular: C27H33N3O6
• Molecular Mass: 495.56742
• Monoisotopic Mass: 495.23693579
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2c(OCC2)cc1)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C27H33N3O6/c1-34-23-16-24(31)29-13-12-28(17-18-6-7-22-19(15-18)9-14-36-22)11-8-20(29)25(23)26(32)30-10-4-3-5-21(30)27(33)35-2/h6-7,15-16,21H,3-5,8-14,17H2,1-2H3
• InChIKey: XAFYQQRKZHGYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate
• Synonyms: methyl 1-{[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl]carbonyl}-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7169422
• LogD (pH = 7.4): 0.82412696
• Log P: 1.0750494
• Molar Refractivity: 136.3127 cm^3
• Polarizability: 51.638832 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.5
• LOG S: -2.86
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 4