N-methyl-4-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}benzene-1-sulfonamide

• ChemBase编号: 452385
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: S(=O)(=O)(c1ccc(CN(CC#Cc2ccccc2)CCC)cc1)NC
• Canonical SMILES: CCCN(Cc1ccc(cc1)S(=O)(=O)NC)CC#Cc1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c1-3-15-22(16-7-10-18-8-5-4-6-9-18)17-19-11-13-20(14-12-19)25(23,24)21-2/h4-6,8-9,11-14,21H,3,15-17H2,1-2H3
• InChIKey: CZRVNNBOYHMKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}benzenesulfonamide
• 别名: N-methyl-4-{[(3-phenylprop-2-yn-1-yl)(propyl)amino]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.177379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5337112
• LogD (pH = 7.4): 3.2664847
• Log P: 3.821997
• 摩尔折射率: 101.1724 cm^3
• 极化性: 40.346886 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8