2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(4-methylbenzenesulfonyl)ethyl]acetamide

• ChemBase编号: 485179
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCNC(=O)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H27N3O3S/c1-15-4-6-16(7-5-15)24(22,23)13-8-18-17(21)14-20-10-3-9-19(2)11-12-20/h4-7H,3,8-14H2,1-2H3,(H,18,21)
• InChIKey: GOHKGADDBNLEOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(4-methylbenzenesulfonyl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(4-methylbenzenesulfonyl)ethyl]acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{2-[(4-methylphenyl)sulfonyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.125177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4010623
• LogD (pH = 7.4): 0.08777663
• Log P: 0.29960558
• 摩尔折射率: 96.3443 cm^3
• 极化性: 38.18336 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.7
• LOG S: -2.37
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6