N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase编号: 367784
• 分子式: C21H29N3O4S
• 平均质量: 419.53766
• 单一同位素质量: 419.18787742
• SMILES: C1(C(C1C(=O)NCc1nc(oc1C)c1c(NS(=O)(=O)CC)cccc1)(C)C)(C)C
• Canonical SMILES: CCS(=O)(=O)Nc1ccccc1c1nc(c(o1)C)CNC(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C21H29N3O4S/c1-7-29(26,27)24-15-11-9-8-10-14(15)19-23-16(13(2)28-19)12-22-18(25)17-20(3,4)21(17,5)6/h8-11,17,24H,7,12H2,1-6H3,(H,22,25)
• InChIKey: YRHABAFZVMBWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 7.772897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9995705
• LogD (pH = 7.4): 1.868684
• Log P: 2.0016208
• 摩尔折射率: 121.4159 cm^3
• 极化性: 44.40449 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.45
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5