N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 736470
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CNC(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C17H20N4O3/c1-11-4-5-13-12(2)16(24-14(13)8-11)17(22)18-9-15-20-19-10-21(15)6-7-23-3/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,22)
• InChIKey: MQZFQFJRVGTXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-3,6-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.89935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0488336
• LogD (pH = 7.4): 1.0489465
• Log P: 1.0489479
• 摩尔折射率: 91.8849 cm^3
• 极化性: 34.589027 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 1.96
• LOG S: -3.27
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6