5-{[benzyl(methyl)amino]methyl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 623228
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C22H23N5O2/c1-25(14-17-8-4-3-5-9-17)16-19-12-20(24-29-19)22(28)26(2)15-18-13-23-21-10-6-7-11-27(18)21/h3-13H,14-16H2,1-2H3
• InChIKey: JYGTUKRNHLVOLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16396004
• LogD (pH = 7.4): 1.850351
• Log P: 2.0382829
• 摩尔折射率: 113.4011 cm^3
• 极化性: 42.02561 Å^3
• 极化表面积: 66.88 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: 1.96
• LOG S: -2.19
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 7