methyl 7-oxo-9-(3-phenylpropoxy)-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 627303
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCCn1ncnc1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C26H31N5O5/c1-35-26(34)25-21-11-13-29(23(32)10-5-12-30-19-27-18-28-30)14-15-31(21)24(33)17-22(25)36-16-6-9-20-7-3-2-4-8-20/h2-4,7-8,17-19H,5-6,9-16H2,1H3
• InChIKey: BSLLBRNAJFQUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(3-phenylpropoxy)-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(3-phenylpropoxy)-3-[4-(1,2,4-triazol-1-yl)butanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(3-phenylpropoxy)-3-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1469184
• LogD (pH = 7.4): 1.1471605
• Log P: 1.1471636
• 摩尔折射率: 147.6104 cm^3
• 极化性: 50.90481 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.15
• LOG S: -4.38
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 10