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

• ChemBase编号: 369909
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(C(=O)N(Cc2c(c(OC)ccc2)OC)Cc2cnccc2)nocc1
• Canonical SMILES: COc1cccc(c1OC)CN(C(=O)c1ccon1)Cc1cccnc1
• InChI: InChI=1S/C19H19N3O4/c1-24-17-7-3-6-15(18(17)25-2)13-22(12-14-5-4-9-20-11-14)19(23)16-8-10-26-21-16/h3-11H,12-13H2,1-2H3
• InChIKey: KMMFXPFRTVDGEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8653147
• LogD (pH = 7.4): 1.936556
• Log P: 1.9375652
• 摩尔折射率: 95.9945 cm^3
• 极化性: 36.18834 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: 0.05
• LOG S: -1.83
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7