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

• ChemBase编号: 835655
• 分子式: C24H30N2O6S
• 平均质量: 474.5698
• 单一同位素质量: 474.18245769
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1sccc1)CC2)OCC1OCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCCO2)cc(=O)n2c1CCN(CC2)C(=O)CCc1cccs1
• InChI: InChI=1S/C24H30N2O6S/c1-30-24(29)23-19-9-10-25(21(27)8-7-18-6-4-14-33-18)11-12-26(19)22(28)15-20(23)32-16-17-5-2-3-13-31-17/h4,6,14-15,17H,2-3,5,7-13,16H2,1H3
• InChIKey: XFTAIXJMLAIOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(oxan-2-ylmethoxy)-7-oxo-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 9-(oxan-2-ylmethoxy)-7-oxo-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-(tetrahydro-2H-pyran-2-ylmethoxy)-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): 1.8028189
• LogD (pH = 7.4): 1.802819
• Log P: 1.802819
• 摩尔折射率: 125.8335 cm^3
• 极化性: 47.797882 Å^3
• 极化表面积: 85.38 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: 1.83
• LOG S: -4.39
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 7