N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 838718
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(n(cnn1)CCOC)CN(C(=O)c1cc2c(OCC2)cc1)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)c1ccc2c(c1)CCO2)C
• InChI: InChI=1S/C16H20N4O3/c1-19(10-15-18-17-11-20(15)6-8-22-2)16(21)13-3-4-14-12(9-13)5-7-23-14/h3-4,9,11H,5-8,10H2,1-2H3
• InChIKey: ZVCFIQMLPSJFMB-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}-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.048760105
• LogD (pH = 7.4): 0.048872493
• Log P: 0.048873927
• 摩尔折射率: 87.7534 cm^3
• 极化性: 32.106655 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: 0.29
• LOG S: -3.06
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6