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

• ChemBase编号: 760065
• 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(cc(c2)C)C)CC1)c1ccccc1
• Canonical SMILES: Cc1cc(CN2CCN(C(=O)CC2)CCS(=O)(=O)c2ccccc2)cc(c1)C
• InChI: InChI=1S/C22H28N2O3S/c1-18-14-19(2)16-20(15-18)17-23-9-8-22(25)24(11-10-23)12-13-28(26,27)21-6-4-3-5-7-21/h3-7,14-16H,8-13,17H2,1-2H3
• InChIKey: UJUPKAQMAJLZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzenesulfonyl)ethyl]-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[2-(benzenesulfonyl)ethyl]-1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(3,5-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): 2.2134645
• LogD (pH = 7.4): 2.8977888
• Log P: 2.9195845
• 摩尔折射率: 112.7097 cm^3
• 极化性: 44.322 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: 3.79
• LOG S: -2.0
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6