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

• ChemBase编号: 501274
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(CCc1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-24(15-17-8-4-3-5-9-17)16-19-14-20(23-27-19)21(26)25(2)13-11-18-10-6-7-12-22-18/h3-10,12,14H,11,13,15-16H2,1-2H3
• InChIKey: GCZCKBIQCKUJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(2-pyridin-2-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.82516074
• LogD (pH = 7.4): 2.2698233
• Log P: 2.4327903
• 摩尔折射率: 105.6655 cm^3
• 极化性: 40.01111 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.09
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8