N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 629192
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OC)Cc2ccncc2)c(nc(o1)C)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1oc(nc1C)C)Cc1ccncc1
• InChI: InChI=1S/C20H21N3O3/c1-14-19(26-15(2)22-14)20(24)23(13-17-8-10-21-11-9-17)12-16-4-6-18(25-3)7-5-16/h4-11H,12-13H2,1-3H3
• InChIKey: QAHHGKYPCPJSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide
• 别名: N-(4-methoxybenzyl)-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3515704
• LogD (pH = 7.4): 1.4595487
• Log P: 1.4611682
• 摩尔折射率: 98.0804 cm^3
• 极化性: 37.17094 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: 0.41
• LOG S: -0.81
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6