4-[(2-methylphenyl)methyl]-1-(2-phenoxyacetyl)-1,4-diazepan-5-one

• ChemBase编号: 399126
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CCN(C(=O)COc2ccccc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)CC1)Cc1ccccc1C)COc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-17-7-5-6-8-18(17)15-23-14-13-22(12-11-20(23)24)21(25)16-26-19-9-3-2-4-10-19/h2-10H,11-16H2,1H3
• InChIKey: SRRFQSUAXCWJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)methyl]-1-(2-phenoxyacetyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-methylphenyl)methyl]-1-(2-phenoxyacetyl)-1,4-diazepan-5-one
• 别名: 4-(2-methylbenzyl)-1-(phenoxyacetyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 16.570267
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3557425
• LogD (pH = 7.4): 2.3557425
• Log P: 2.3557425
• 摩尔折射率: 100.3058 cm^3
• 极化性: 38.780872 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -1.97
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5