methyl 7-oxo-3-(pyridin-3-ylmethyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 343656
• Molecular Formular: C23H25N3O4S
• Molecular Mass: 439.5273
• Monoisotopic Mass: 439.1565773
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cnccc1)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C23H25N3O4S/c1-29-23(28)22-19-4-8-25(15-18-3-2-7-24-14-18)9-10-26(19)21(27)13-20(22)30-11-5-17-6-12-31-16-17/h2-3,6-7,12-14,16H,4-5,8-11,15H2,1H3
• InChIKey: IRZFVJLVWIMDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-3-(pyridin-3-ylmethyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 7-oxo-3-(pyridin-3-ylmethyl)-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 7-oxo-3-(3-pyridinylmethyl)-9-[2-(3-thienyl)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): 0.13409247
• LogD (pH = 7.4): 1.6148775
• Log P: 1.821354
• Molar Refractivity: 121.2689 cm^3
• Polarizability: 45.648327 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.49
• LOG S: -3.12
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7