4-[2-(benzenesulfonyl)ethyl]-1-[(3,4-dimethylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 495538
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: S(=O)(=O)(CCN1C(=O)CCN(Cc2cc(c(cc2)C)C)CC1)c1ccccc1
• Canonical SMILES: O=C1CCN(CCN1CCS(=O)(=O)c1ccccc1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H28N2O3S/c1-18-8-9-20(16-19(18)2)17-23-11-10-22(25)24(13-12-23)14-15-28(26,27)21-6-4-3-5-7-21/h3-9,16H,10-15,17H2,1-2H3
• InChIKey: WTBMVBFSFJRGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzenesulfonyl)ethyl]-1-[(3,4-dimethylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(benzenesulfonyl)ethyl]-1-[(3,4-dimethylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[2-(phenylsulfonyl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 19.110512
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2976346
• LogD (pH = 7.4): 2.9024813
• Log P: 2.9195845
• 摩尔折射率: 112.7097 cm^3
• 极化性: 44.32187 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -1.84
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6