4-{[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}benzene-1-sulfonamide

• ChemBase编号: 730664
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCc1cc(OCC(=C)C)ccc1)N
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H22N2O3S/c1-14(2)13-23-17-5-3-4-16(10-17)12-20-11-15-6-8-18(9-7-15)24(19,21)22/h3-10,20H,1,11-13H2,2H3,(H2,19,21,22)
• InChIKey: BEGRFGLTYUNDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{[({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}benzenesulfonamide
• 别名: 4-[({3-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.228447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1877072
• LogD (pH = 7.4): 1.4522971
• Log P: 2.5102055
• 摩尔折射率: 95.9844 cm^3
• 极化性: 38.194366 Å^3
• 极化表面积: 81.42 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.36
• 极化表面积: 81.42 Å^2
• 可自由旋转的化学键: 8