methyl 3-(furan-3-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 353708
• Molecular Formular: C23H29N3O6
• Molecular Mass: 443.49286
• Monoisotopic Mass: 443.20563566
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cocc1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C23H29N3O6/c1-30-23(29)21-18-5-9-25(22(28)17-6-13-31-16-17)10-11-26(18)20(27)15-19(21)32-14-12-24-7-3-2-4-8-24/h6,13,15-16H,2-5,7-12,14H2,1H3
• InChIKey: KDXAFJBQKCCLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(furan-3-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(furan-3-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(3-furoyl)-7-oxo-9-[2-(1-piperidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.497307
• LogD (pH = 7.4): -0.8343046
• Log P: 0.6113021
• Molar Refractivity: 119.956 cm^3
• Polarizability: 44.78498 Å^3
• Polar Surface Area: 92.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.51
• LOG S: -1.78
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 6