3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(5-methylpyridin-3-yl)benzamide

• ChemBase编号: 325777
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(Nc1cc(cnc1)C)c1cc(CN(C(c2nocc2)C)C)ccc1
• Canonical SMILES: Cc1cncc(c1)NC(=O)c1cccc(c1)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C20H22N4O2/c1-14-9-18(12-21-11-14)22-20(25)17-6-4-5-16(10-17)13-24(3)15(2)19-7-8-26-23-19/h4-12,15H,13H2,1-3H3,(H,22,25)
• InChIKey: KAVVYJZKMMYOJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(5-methylpyridin-3-yl)benzamide
• IUPAC传统名: 3-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-N-(5-methylpyridin-3-yl)benzamide
• 别名: 3-{[(1-isoxazol-3-ylethyl)(methyl)amino]methyl}-N-(5-methylpyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.882382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9732386
• LogD (pH = 7.4): 2.9948816
• Log P: 3.041531
• 摩尔折射率: 103.0448 cm^3
• 极化性: 38.263718 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.43
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6