4-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 371515
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCN(CC(C)C)CCC2)c(cc1)C)N
• Canonical SMILES: CC(CN1CCCN(CC1)C(=O)c1cc(ccc1C)S(=O)(=O)N)C
• InChI: InChI=1S/C17H27N3O3S/c1-13(2)12-19-7-4-8-20(10-9-19)17(21)16-11-15(24(18,22)23)6-5-14(16)3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H2,18,22,23)
• InChIKey: LCSQZGUBHSINHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-3-[4-(2-methylpropyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
• 别名: 3-[(4-isobutyl-1,4-diazepan-1-yl)carbonyl]-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.20063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4358833
• LogD (pH = 7.4): 0.28692693
• Log P: 1.3635081
• 摩尔折射率: 96.7886 cm^3
• 极化性: 37.58381 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.72
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4