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

• ChemBase编号: 831533
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)Cc2ccncc2)onc(c1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1onc(c1)C)Cc1ccncc1
• InChI: InChI=1S/C19H19N3O3/c1-14-11-18(25-21-14)19(23)22(12-15-7-9-20-10-8-15)13-16-5-3-4-6-17(16)24-2/h3-11H,12-13H2,1-2H3
• InChIKey: IATNUAAUUXFPOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6511594
• LogD (pH = 7.4): 1.759138
• Log P: 1.7607574
• 摩尔折射率: 94.3723 cm^3
• 极化性: 35.409657 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: 0.49
• LOG S: -0.78
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6