N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 738422
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)c(onc1C)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c(C)noc1C)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-14-18(15(2)26-23-14)20(25)22-12-17-10-7-11-21-19(17)24(3)13-16-8-5-4-6-9-16/h4-11H,12-13H2,1-3H3,(H,22,25)
• InChIKey: ZIAIMMINZWFZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-3,5-dimethyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.267477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9882675
• LogD (pH = 7.4): 2.6531346
• Log P: 2.6768143
• 摩尔折射率: 103.0267 cm^3
• 极化性: 37.62587 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.5
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6