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

• ChemBase编号: 416790
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C19H17N5O3/c1-12-15-6-5-14(26-2)8-16(15)27-17(12)19(25)22-9-13-4-3-7-21-18(13)24-11-20-10-23-24/h3-8,10-11H,9H2,1-2H3,(H,22,25)
• InChIKey: IZCBCQQZLQSVMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.992487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9829049
• LogD (pH = 7.4): 1.9829928
• Log P: 1.982994
• 摩尔折射率: 100.5611 cm^3
• 极化性: 37.897408 Å^3
• 极化表面积: 95.07 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.42
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 5