4-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 412721
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cc(OC)ccc2)CC=C)cc1)NC
• Canonical SMILES: C=CCN(Cc1cccc(c1)OC)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C19H24N2O3S/c1-4-12-21(15-17-6-5-7-18(13-17)24-3)14-16-8-10-19(11-9-16)25(22,23)20-2/h4-11,13,20H,1,12,14-15H2,2-3H3
• InChIKey: QZFDXZPGDQXIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-({[(3-methoxyphenyl)methyl](prop-2-en-1-yl)amino}methyl)-N-methylbenzenesulfonamide
• 别名: 4-{[allyl(3-methoxybenzyl)amino]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.176753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91008604
• LogD (pH = 7.4): 2.599456
• Log P: 3.042401
• 摩尔折射率: 101.8938 cm^3
• 极化性: 40.03682 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.22
• LOG S: -3.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8