5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 666494
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)Cc1ccccn1
• InChI: InChI=1S/C20H20ClN3O3/c1-13-8-16(9-14(2)19(13)21)26-12-17-10-18(23-27-17)20(25)24(3)11-15-6-4-5-7-22-15/h4-10H,11-12H2,1-3H3
• InChIKey: OTDZNPWVUVWOPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.709911
• LogD (pH = 7.4): 3.7273695
• Log P: 3.727597
• 摩尔折射率: 103.7738 cm^3
• 极化性: 39.06447 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: 3.33
• LOG S: -5.08
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6