N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,5-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 588209
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1oc2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C19H24N4O3/c1-12-6-7-16-15(10-12)13(2)17(26-16)19(24)21-14(3)18-22-20-11-23(18)8-5-9-25-4/h6-7,10-11,14H,5,8-9H2,1-4H3,(H,21,24)
• InChIKey: HXWYOMCYGMPSKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,5-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-3,5-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-3,5-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.006905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6775604
• LogD (pH = 7.4): 1.6776705
• Log P: 1.6776719
• 摩尔折射率: 101.2442 cm^3
• 极化性: 38.266006 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.95
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7