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

• ChemBase编号: 539034
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1cc(no1)c1cnccc1)C)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C18H22N6O2/c1-12(10-24-14(3)20-13(2)21-24)18(25)23(4)11-16-8-17(22-26-16)15-6-5-7-19-9-15/h5-9,12H,10-11H2,1-4H3
• InChIKey: CBPYVXOTEZUWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-N,2-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1819448
• LogD (pH = 7.4): 1.1987981
• Log P: 1.1990175
• 摩尔折射率: 108.7141 cm^3
• 极化性: 37.675426 Å^3
• 极化表面积: 89.94 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: 0
• Log P: -0.72
• LOG S: -2.48
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6