5-methyl-3-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 756278
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)Cn1c(=O)oc2c1cc(cc2)C
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1c(=O)oc2c1cc(C)cc2)c1ccccn1)C
• InChI: InChI=1S/C20H21N5O2/c1-13(2)10-17-22-19(25(23-17)18-6-4-5-9-21-18)12-24-15-11-14(3)7-8-16(15)27-20(24)26/h4-9,11,13H,10,12H2,1-3H3
• InChIKey: TZKQKHCEBHGOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 5-methyl-3-{[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-1,3-benzoxazol-2-one
• 别名: 3-[(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-5-methyl-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0931597
• LogD (pH = 7.4): 4.093266
• Log P: 4.0932674
• 摩尔折射率: 102.4542 cm^3
• 极化性: 38.426186 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.62
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 5