5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 359515
• 分子式: C21H22ClN3O3
• 平均质量: 399.87068
• 单一同位素质量: 399.13496926
• SMILES: c1(C(=O)N(C(c2ncccc2)C)C)noc(c1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)C(c1ccccn1)C
• InChI: InChI=1S/C21H22ClN3O3/c1-13-9-16(10-14(2)20(13)22)27-12-17-11-19(24-28-17)21(26)25(4)15(3)18-7-5-6-8-23-18/h5-11,15H,12H2,1-4H3
• InChIKey: UNBPGJQOCRPQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[1-(2-pyridinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2818384
• LogD (pH = 7.4): 4.296175
• Log P: 4.2963614
• 摩尔折射率: 108.2677 cm^3
• 极化性: 40.898407 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.45
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6