N-[(2-methoxyphenyl)methyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide

• ChemBase编号: 406497
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: S(=O)(=O)(N(CC(=O)NCc1c(OC)cccc1)c1cc(ccc1)C)C
• Canonical SMILES: COc1ccccc1CNC(=O)CN(S(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C18H22N2O4S/c1-14-7-6-9-16(11-14)20(25(3,22)23)13-18(21)19-12-15-8-4-5-10-17(15)24-2/h4-11H,12-13H2,1-3H3,(H,19,21)
• InChIKey: SWITXNPUAIKSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• 别名: N-(2-methoxybenzyl)-2-[(3-methylphenyl)(methylsulfonyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.649041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.545001
• LogD (pH = 7.4): 1.545001
• Log P: 1.545001
• 摩尔折射率: 96.5584 cm^3
• 极化性: 38.092808 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.11
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6