2-[N-(4-methylphenyl)methanesulfonamido]-N-(2-phenoxyethyl)acetamide

• ChemBase编号: 429853
• 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)NCCOc1ccccc1)c1ccc(cc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1ccc(cc1)C)NCCOc1ccccc1
• InChI: InChI=1S/C18H22N2O4S/c1-15-8-10-16(11-9-15)20(25(2,22)23)14-18(21)19-12-13-24-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,19,21)
• InChIKey: XSMQCBCTADYQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-(2-phenoxyethyl)acetamide
• IUPAC传统名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-(2-phenoxyethyl)acetamide
• 别名: 2-[(4-methylphenyl)(methylsulfonyl)amino]-N-(2-phenoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.722481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6222488
• LogD (pH = 7.4): 1.6222488
• Log P: 1.6222488
• 摩尔折射率: 96.0348 cm^3
• 极化性: 38.096535 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.48
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7