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

• ChemBase编号: 559112
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C24H24N4O2/c1-27(15-18-8-4-3-5-9-18)17-20-14-23(26-30-20)24(29)28(2)16-19-10-6-12-22-21(19)11-7-13-25-22/h3-14H,15-17H2,1-2H3
• InChIKey: HHIPECQJPVFSIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9080048
• LogD (pH = 7.4): 3.3270538
• Log P: 3.4896328
• 摩尔折射率: 117.5665 cm^3
• 极化性: 45.69809 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.27
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7