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

• ChemBase编号: 855108
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nc(n(n1)C)C)NC(=O)c1ccc(CN(Cc2oncc2)C)cc1
• Canonical SMILES: CN(Cc1ccno1)Cc1ccc(cc1)C(=O)Nc1nc(n(n1)C)C
• InChI: InChI=1S/C17H20N6O2/c1-12-19-17(21-23(12)3)20-16(24)14-6-4-13(5-7-14)10-22(2)11-15-8-9-18-25-15/h4-9H,10-11H2,1-3H3,(H,20,21,24)
• InChIKey: KVQJKQBYGISWHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9926405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15580171
• LogD (pH = 7.4): 1.3410878
• Log P: 1.5587382
• 摩尔折射率: 108.5305 cm^3
• 极化性: 35.042282 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.49
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6