methyl 3-{[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl}benzoate

• ChemBase编号: 507259
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(=O)CCN(C(=O)CCc2ccccc2)CC1)Cc1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C23H26N2O4/c1-29-23(28)20-9-5-8-19(16-20)17-25-15-14-24(13-12-22(25)27)21(26)11-10-18-6-3-2-4-7-18/h2-9,16H,10-15,17H2,1H3
• InChIKey: BSOPFKZTZNDKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl}benzoate
• IUPAC传统名: methyl 3-{[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl}benzoate
• 别名: methyl 3-{[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6078029
• LogD (pH = 7.4): 2.607803
• Log P: 2.607803
• 摩尔折射率: 110.6507 cm^3
• 极化性: 42.60219 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.89
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6