N-[3-(cyclohexylcarbamoyl)-2-methylphenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 542633
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)Nc2c(c(C(=O)NC3CCCCC3)ccc2)C)c(onc1C)C
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1c(C)noc1C)NC1CCCCC1
• InChI: InChI=1S/C20H25N3O3/c1-12-16(19(24)21-15-8-5-4-6-9-15)10-7-11-17(12)22-20(25)18-13(2)23-26-14(18)3/h7,10-11,15H,4-6,8-9H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: IANUOEXSSZTKNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylcarbamoyl)-2-methylphenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[3-(cyclohexylcarbamoyl)-2-methylphenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-{3-[(cyclohexylamino)carbonyl]-2-methylphenyl}-3,5-dimethylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.876324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1476052
• LogD (pH = 7.4): 3.1474779
• Log P: 3.147616
• 摩尔折射率: 102.8052 cm^3
• 极化性: 37.390877 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.15
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4