3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase编号: 463487
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N4O3/c1-12(2)21-10-18-19-16(21)9-20(3)17(22)7-5-13-4-6-14-15(8-13)24-11-23-14/h4,6,8,10,12H,5,7,9,11H2,1-3H3
• InChIKey: XAIYZTLHPRNEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0348704
• LogD (pH = 7.4): 1.0349813
• Log P: 1.0349827
• 摩尔折射率: 90.5238 cm^3
• 极化性: 34.209057 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 1.53
• LOG S: -2.92
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6