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

• ChemBase编号: 377711
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccccc1)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C26H27N3O5/c1-33-26(32)24-21-11-14-28(25(31)20-7-3-2-4-8-20)15-16-29(21)23(30)18-22(24)34-17-5-6-19-9-12-27-13-10-19/h2-4,7-10,12-13,18H,5-6,11,14-17H2,1H3
• InChIKey: RSMPJYJNTPGFTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzoyl-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-benzoyl-7-oxo-9-[3-(pyridin-4-yl)propoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-benzoyl-7-oxo-9-[3-(4-pyridinyl)propoxy]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4960959
• LogD (pH = 7.4): 1.8344115
• Log P: 1.8420764
• 摩尔折射率: 129.0932 cm^3
• 极化性: 48.307606 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -4.82
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7