N-(4,6-dimethylpyridin-2-yl)-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide

• ChemBase编号: 368801
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(Nc1nc(cc(c1)C)C)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1cc(C)cc(n1)C
• InChI: InChI=1S/C20H22N4O2/c1-14-9-15(2)22-19(10-14)23-20(25)17-6-4-5-16(11-17)12-24(3)13-18-7-8-21-26-18/h4-11H,12-13H2,1-3H3,(H,22,23,25)
• InChIKey: OILDFWOJWACMKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethylpyridin-2-yl)-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide
• IUPAC传统名: N-(4,6-dimethylpyridin-2-yl)-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide
• 别名: N-(4,6-dimethylpyridin-2-yl)-3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.1301155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6040812
• LogD (pH = 7.4): 2.9181216
• Log P: 3.0371237
• 摩尔折射率: 103.8556 cm^3
• 极化性: 38.18862 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: 2.56
• LOG S: -3.94
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6