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

• ChemBase编号: 379435
• 分子式: C25H27N3O5S
• 平均质量: 481.56398
• 单一同位素质量: 481.16714198
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCCc1sccc1)CC2)OCc1ccncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccncc2)cc(=O)n2c1CCN(CC2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C25H27N3O5S/c1-32-25(31)24-20-9-12-27(22(29)6-2-4-19-5-3-15-34-19)13-14-28(20)23(30)16-21(24)33-17-18-7-10-26-11-8-18/h3,5,7-8,10-11,15-16H,2,4,6,9,12-14,17H2,1H3
• InChIKey: VZUBDIYNNPHNMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(pyridin-4-ylmethoxy)-3-[4-(thiophen-2-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-(pyridin-4-ylmethoxy)-3-[4-(thiophen-2-yl)butanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(4-pyridinylmethoxy)-3-[4-(2-thienyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7867577
• LogD (pH = 7.4): 1.8895023
• Log P: 1.8910307
• 摩尔折射率: 130.0345 cm^3
• 极化性: 49.122528 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -4.68
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 8