N-cyclohexyl-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 443534
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(C(=O)N(Cc2cc(c(cc2C)OC)C)C2CCCCC2)onc(c1)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN(C(=O)c1onc(c1)C)C1CCCCC1
• InChI: InChI=1S/C21H28N2O3/c1-14-11-19(25-4)15(2)10-17(14)13-23(18-8-6-5-7-9-18)21(24)20-12-16(3)22-26-20/h10-12,18H,5-9,13H2,1-4H3
• InChIKey: VZPSKANPKMYXML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
• 别名: N-cyclohexyl-N-(4-methoxy-2,5-dimethylbenzyl)-3-methylisoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.080069
• LogD (pH = 7.4): 4.08007
• Log P: 4.08007
• 摩尔折射率: 103.0132 cm^3
• 极化性: 38.718864 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 3.23
• LOG S: -4.56
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5