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

• ChemBase编号: 501792
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(Cc1cccnc1)C)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-24(12-10-17-7-4-3-5-8-17)16-19-13-20(23-27-19)21(26)25(2)15-18-9-6-11-22-14-18/h3-9,11,13-14H,10,12,15-16H2,1-2H3
• InChIKey: MSDBGMOUDCDYQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08328786
• LogD (pH = 7.4): 1.8780935
• Log P: 2.402967
• 摩尔折射率: 106.2433 cm^3
• 极化性: 39.93443 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: 0.45
• LOG S: -0.94
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8