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

• ChemBase编号: 644210
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(C2CC2)ocn1)C(=O)Nc1c(c(C(=O)NC2CCCCC2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1ncoc1C1CC1)NC1CCCCC1
• InChI: InChI=1S/C21H25N3O3/c1-13-16(20(25)23-15-6-3-2-4-7-15)8-5-9-17(13)24-21(26)18-19(14-10-11-14)27-12-22-18/h5,8-9,12,14-15H,2-4,6-7,10-11H2,1H3,(H,23,25)(H,24,26)
• InChIKey: URMZRSWAEHBUGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4032073
• LogD (pH = 7.4): 3.4029248
• Log P: 3.4032114
• 摩尔折射率: 104.3025 cm^3
• 极化性: 38.5833 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.47
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5