N-methyl-4-{[4-(2-methylpropyl)-1,4-diazepan-1-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 816994
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(CC(C)C)CCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CCCN(CC1)CC(C)C
• InChI: InChI=1S/C17H29N3O2S/c1-15(2)13-19-9-4-10-20(12-11-19)14-16-5-7-17(8-6-16)23(21,22)18-3/h5-8,15,18H,4,9-14H2,1-3H3
• InChIKey: ZMKNWXUXKHHFGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.359151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5803893
• LogD (pH = 7.4): -0.5530784
• Log P: 1.462602
• 摩尔折射率: 96.315 cm^3
• 极化性: 38.174606 Å^3
• 极化表面积: 52.65 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5