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

• ChemBase编号: 563119
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(Cc1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-23(13-16-8-4-3-5-9-16)15-18-12-19(22-26-18)20(25)24(2)14-17-10-6-7-11-21-17/h3-12H,13-15H2,1-2H3
• InChIKey: KCPUDRNCZUNSOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61457705
• LogD (pH = 7.4): 2.0332127
• Log P: 2.1957777
• 摩尔折射率: 100.9661 cm^3
• 极化性: 38.168285 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: 1.4
• LOG S: -2.11
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7