2-(cyclohex-1-en-1-yl)-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)acetamide

• ChemBase编号: 526077
• 分子式: C26H29N3O5S
• 平均质量: 495.59056
• 单一同位素质量: 495.18279204
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)CC2=CCCCC2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CC1=CCCCC1
• InChI: InChI=1S/C26H29N3O5S/c1-18-24(17-27-25(30)15-19-7-4-3-5-8-19)28-26(34-18)20-9-6-10-21(16-20)29-35(31,32)23-13-11-22(33-2)12-14-23/h6-7,9-14,16,29H,3-5,8,15,17H2,1-2H3,(H,27,30)
• InChIKey: BKWNLIBGLCJSTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)acetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)acetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.9997606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3908541
• LogD (pH = 7.4): 3.3069754
• Log P: 3.3920739
• 摩尔折射率: 144.3364 cm^3
• 极化性: 52.54312 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.07
• LOG S: -5.81
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7