2,2-diethyl-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 549762
• 分子式: C26H31N3O5S
• 平均质量: 497.60644
• 单一同位素质量: 497.19844211
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)C2C(C2)(CC)CC)ccc1)c1ccc(cc1)OC
• Canonical SMILES: CCC1(CC)CC1C(=O)NCc1nc(oc1C)c1cccc(c1)NS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C26H31N3O5S/c1-5-26(6-2)15-22(26)24(30)27-16-23-17(3)34-25(28-23)18-8-7-9-19(14-18)29-35(31,32)21-12-10-20(33-4)11-13-21/h7-14,22,29H,5-6,15-16H2,1-4H3,(H,27,30)
• InChIKey: IINZICVIFSAKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diethyl-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 2,2-diethyl-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)cyclopropane-1-carboxamide
• 别名: 2,2-diethyl-N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 7.9997606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7503295
• LogD (pH = 7.4): 3.666451
• Log P: 3.7515495
• 摩尔折射率: 143.334 cm^3
• 极化性: 52.787014 Å^3
• 极化表面积: 110.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 4.16
• LOG S: -5.92
• 极化表面积: 110.53 Å^2