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

• ChemBase编号: 375895
• 分子式: C24H25N3O5S
• 平均质量: 467.5374
• 单一同位素质量: 467.15149192
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1sccc1)CC2)OCCCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)c1cccs1
• InChI: InChI=1S/C24H25N3O5S/c1-31-24(30)22-18-8-11-26(23(29)20-5-3-15-33-20)12-13-27(18)21(28)16-19(22)32-14-2-4-17-6-9-25-10-7-17/h3,5-7,9-10,15-16H,2,4,8,11-14H2,1H3
• InChIKey: DQIKITGMHWTYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[3-(pyridin-4-yl)propoxy]-3-(thiophene-2-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[3-(pyridin-4-yl)propoxy]-3-(thiophene-2-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[3-(4-pyridinyl)propoxy]-3-(2-thienylcarbonyl)-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): 1.4089774
• LogD (pH = 7.4): 1.7472929
• Log P: 1.7549578
• 摩尔折射率: 125.9831 cm^3
• 极化性: 47.02671 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: 1.75
• LOG S: -4.64
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7