methyl 4-{[4-(2-chlorobenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate

• ChemBase编号: 695173
• 分子式: C21H21ClN2O4
• 平均质量: 400.85544
• 单一同位素质量: 400.11898484
• SMILES: C(=O)(c1c(Cl)cccc1)N1CCC(=O)N(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H21ClN2O4/c1-28-21(27)16-8-6-15(7-9-16)14-24-13-12-23(11-10-19(24)25)20(26)17-4-2-3-5-18(17)22/h2-9H,10-14H2,1H3
• InChIKey: ANYBCEOPWFRHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(2-chlorobenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[4-(2-chlorobenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• 别名: methyl 4-{[4-(2-chlorobenzoyl)-7-oxo-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): 2.7871137
• LogD (pH = 7.4): 2.7871137
• Log P: 2.7871137
• 摩尔折射率: 106.8031 cm^3
• 极化性: 40.6234 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.26
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4