methyl 3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 509898
• 分子式: C23H28N2O5S
• 平均质量: 444.54382
• 单一同位素质量: 444.17189301
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ccc(SC)cc1)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OC(C)C
• InChI: InChI=1S/C23H28N2O5S/c1-15(2)30-19-14-21(27)25-12-11-24(10-9-18(25)22(19)23(28)29-3)20(26)13-16-5-7-17(31-4)8-6-16/h5-8,14-15H,9-13H2,1-4H3
• InChIKey: LCJXYUQCWFVUET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-isopropoxy-3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-3-{[4-(methylthio)phenyl]acetyl}-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9838114
• LogD (pH = 7.4): 1.9838114
• Log P: 1.9838114
• 摩尔折射率: 123.2592 cm^3
• 极化性: 46.632343 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.74
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4