N-(2-cyclohexaneamido-5-methylphenyl)-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 386352
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(C(=O)Nc2c(NC(=O)C3CCCCC3)ccc(c2)C)ON=C(C1)C
• Canonical SMILES: CC1=NOC(C1)C(=O)Nc1cc(C)ccc1NC(=O)C1CCCCC1
• InChI: InChI=1S/C19H25N3O3/c1-12-8-9-15(20-18(23)14-6-4-3-5-7-14)16(10-12)21-19(24)17-11-13(2)22-25-17/h8-10,14,17H,3-7,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: FLRLYWWOKLERCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclohexaneamido-5-methylphenyl)-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(2-cyclohexaneamido-5-methylphenyl)-3-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-{2-[(cyclohexylcarbonyl)amino]-5-methylphenyl}-3-methyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.537184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4157925
• LogD (pH = 7.4): 3.4208415
• Log P: 3.4209375
• 摩尔折射率: 97.8527 cm^3
• 极化性: 36.559353 Å^3
• 极化表面积: 79.79 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: 3.12
• LOG S: -4.37
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 4