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

• ChemBase编号: 443585
• 分子式: C26H34N2O5
• 平均质量: 454.55856
• 单一同位素质量: 454.2467722
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(CC)CC)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: CCC(C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCCc1ccccc1)CC
• InChI: InChI=1S/C26H34N2O5/c1-4-20(5-2)25(30)27-14-13-21-24(26(31)32-3)22(18-23(29)28(21)16-15-27)33-17-9-12-19-10-7-6-8-11-19/h6-8,10-11,18,20H,4-5,9,12-17H2,1-3H3
• InChIKey: ZBOXXUMMKKQOFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-ethylbutanoyl)-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-(2-ethylbutanoyl)-7-oxo-9-(3-phenylpropoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(2-ethylbutanoyl)-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): 3.3382332
• LogD (pH = 7.4): 3.338234
• Log P: 3.338234
• 摩尔折射率: 128.983 cm^3
• 极化性: 49.026962 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -5.02
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 7