{[5-(4-methanesulfonylphenyl)-2-methoxyphenyl]methyl}(methyl)amine

• ChemBase编号: 665262
• 分子式: C16H19NO3S
• 平均质量: 305.39196
• 单一同位素质量: 305.10856447
• SMILES: S(=O)(=O)(c1ccc(c2cc(c(cc2)OC)CNC)cc1)C
• Canonical SMILES: CNCc1cc(ccc1OC)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H19NO3S/c1-17-11-14-10-13(6-9-16(14)20-2)12-4-7-15(8-5-12)21(3,18)19/h4-10,17H,11H2,1-3H3
• InChIKey: KHMJLIFNJMDJCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-methanesulfonylphenyl)-2-methoxyphenyl]methyl}(methyl)amine
• IUPAC传统名: {[5-(4-methanesulfonylphenyl)-2-methoxyphenyl]methyl}(methyl)amine
• 别名: 1-[4-methoxy-4'-(methylsulfonyl)biphenyl-3-yl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.699442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1520325
• LogD (pH = 7.4): 0.3546158
• Log P: 1.8614572
• 摩尔折射率: 84.909 cm^3
• 极化性: 34.98464 Å^3
• 极化表面积: 55.4 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: 1.26
• LOG S: -1.5
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5