2-(2H-1,2,3-benzotriazol-2-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 411660
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H16N6O2/c1-23(11-14-10-17(22-26-14)13-6-8-19-9-7-13)18(25)12-24-20-15-4-2-3-5-16(15)21-24/h2-10H,11-12H2,1H3
• InChIKey: ZACWFABPZRBAOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4246049
• LogD (pH = 7.4): 1.4293381
• Log P: 1.4293989
• 摩尔折射率: 105.8358 cm^3
• 极化性: 37.96853 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.59
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5