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

• ChemBase编号: 448745
• 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)CCc1sccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)CCc1cccs1
• InChI: InChI=1S/C24H25N3O5S/c1-31-24(30)23-19-9-11-26(21(28)8-7-18-6-4-14-33-18)12-13-27(19)22(29)15-20(23)32-16-17-5-2-3-10-25-17/h2-6,10,14-15H,7-9,11-13,16H2,1H3
• InChIKey: DULKJZVCZYCCPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[3-(thiophen-2-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-(pyridin-2-ylmethoxy)-3-[3-(thiophen-2-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(2-pyridinylmethoxy)-3-[3-(2-thienyl)propanoyl]-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): 1.5200596
• LogD (pH = 7.4): 1.5278338
• Log P: 1.527934
• 摩尔折射率: 124.9113 cm^3
• 极化性: 47.290596 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: 1.31
• LOG S: -4.55
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7