methyl 3-{[7-oxo-4-(2-oxo-2-phenylacetyl)-1,4-diazepan-1-yl]methyl}benzoate

• ChemBase编号: 534354
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: C(=O)(N1CCC(=O)N(Cc2cc(C(=O)OC)ccc2)CC1)C(=O)c1ccccc1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C22H22N2O5/c1-29-22(28)18-9-5-6-16(14-18)15-24-13-12-23(11-10-19(24)25)21(27)20(26)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3
• InChIKey: JVKADBFSCMKDQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[7-oxo-4-(2-oxo-2-phenylacetyl)-1,4-diazepan-1-yl]methyl}benzoate
• IUPAC传统名: methyl 3-{[7-oxo-4-(2-oxo-2-phenylacetyl)-1,4-diazepan-1-yl]methyl}benzoate
• 别名: methyl 3-({7-oxo-4-[oxo(phenyl)acetyl]-1,4-diazepan-1-yl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0427277
• LogD (pH = 7.4): 2.0427277
• Log P: 2.0427277
• 摩尔折射率: 106.9398 cm^3
• 极化性: 40.831924 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.31
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5