4-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 496485
• 分子式: C17H24N2O2S2
• 平均质量: 352.51466
• 单一同位素质量: 352.12792002
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cscc2)C(CC)C)cc1)NC
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1ccc(cc1)S(=O)(=O)NC)C
• InChI: InChI=1S/C17H24N2O2S2/c1-4-14(2)19(12-16-9-10-22-13-16)11-15-5-7-17(8-6-15)23(20,21)18-3/h5-10,13-14,18H,4,11-12H2,1-3H3
• InChIKey: OKYNXUFIHFPUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}benzenesulfonamide
• 别名: 4-{[sec-butyl(3-thienylmethyl)amino]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.18991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5324042
• LogD (pH = 7.4): 2.2422795
• Log P: 3.3496544
• 摩尔折射率: 97.0651 cm^3
• 极化性: 38.25268 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.78
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7