N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 824291
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C21H20N4O4/c1-24(12-15-11-22-19-8-3-4-9-25(15)19)21(26)18-13-29-20(23-18)14-28-17-7-5-6-16(10-17)27-2/h3-11,13H,12,14H2,1-2H3
• InChIKey: WDANIUITJRHQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-[(3-methoxyphenoxy)methyl]-N-methyl-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): 0.8733314
• LogD (pH = 7.4): 1.4864616
• Log P: 1.5120548
• 摩尔折射率: 106.5017 cm^3
• 极化性: 40.04372 Å^3
• 极化表面积: 82.1 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: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.51
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 6