3-(4-hydroxyphenyl)-N-(2-methanesulfonamidoethyl)-2-phenylpropanamide

• ChemBase编号: 654060
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: S(=O)(=O)(NCCNC(=O)C(Cc1ccc(cc1)O)c1ccccc1)C
• Canonical SMILES: O=C(C(c1ccccc1)Cc1ccc(cc1)O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C18H22N2O4S/c1-25(23,24)20-12-11-19-18(22)17(15-5-3-2-4-6-15)13-14-7-9-16(21)10-8-14/h2-10,17,20-21H,11-13H2,1H3,(H,19,22)
• InChIKey: PAJOKQUKMKMCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-(2-methanesulfonamidoethyl)-2-phenylpropanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-(2-methanesulfonamidoethyl)-2-phenylpropanamide
• 别名: 3-(4-hydroxyphenyl)-N-{2-[(methylsulfonyl)amino]ethyl}-2-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 9.500659
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3623797
• LogD (pH = 7.4): 1.3590151
• Log P: 1.3624227
• 摩尔折射率: 96.3305 cm^3
• 极化性: 38.104527 Å^3
• 极化表面积: 95.5 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: 3
• Log P: 0.98
• LOG S: -2.1
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7