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

• ChemBase编号: 403079
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1n2c(nc1)cccc2
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCc1cnc2n1cccc2
• InChI: InChI=1S/C21H21N5O2/c1-25(14-16-7-3-2-4-8-16)15-18-11-19(24-28-18)21(27)23-13-17-12-22-20-9-5-6-10-26(17)20/h2-12H,13-15H2,1H3,(H,23,27)
• InChIKey: ZPEZZCVTWXOXLI-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}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.226812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38986558
• LogD (pH = 7.4): 1.6262397
• Log P: 1.8146068
• 摩尔折射率: 108.5044 cm^3
• 极化性: 40.185566 Å^3
• 极化表面积: 75.67 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: 1
• Log P: 2.28
• LOG S: -3.35
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 7