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

• ChemBase编号: 334675
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: CCCC(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCCc1ccccc1
• InChI: InChI=1S/C24H30N2O5/c1-3-8-21(27)25-13-12-19-23(24(29)30-2)20(17-22(28)26(19)15-14-25)31-16-7-11-18-9-5-4-6-10-18/h4-6,9-10,17H,3,7-8,11-16H2,1-2H3
• InChIKey: YTMKZDXZGPRFDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-butanoyl-7-oxo-9-(3-phenylpropoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-butanoyl-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-butyryl-7-oxo-9-(3-phenylpropoxy)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3506787
• LogD (pH = 7.4): 2.350679
• Log P: 2.350679
• 摩尔折射率: 119.8075 cm^3
• 极化性: 45.35068 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.54
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6