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

• ChemBase编号: 705742
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(C(=O)N(Cc2c(c(OC)ccc2)OC)Cc2cnccc2)ncoc1C
• Canonical SMILES: COc1c(cccc1OC)CN(C(=O)c1ncoc1C)Cc1cccnc1
• InChI: InChI=1S/C20H21N3O4/c1-14-18(22-13-27-14)20(24)23(11-15-6-5-9-21-10-15)12-16-7-4-8-17(25-2)19(16)26-3/h4-10,13H,11-12H2,1-3H3
• InChIKey: TVBPUNNQJSLYQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.642222
• LogD (pH = 7.4): 1.7134633
• Log P: 1.7144725
• 摩尔折射率: 100.4116 cm^3
• 极化性: 37.944984 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.05
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7