6-methoxy-3-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 673559
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C18H20N4O3/c1-11-13-7-6-12(24-2)9-14(13)25-17(11)18(23)19-10-16-21-20-15-5-3-4-8-22(15)16/h6-7,9H,3-5,8,10H2,1-2H3,(H,19,23)
• InChIKey: JDLFJYMBKDQNTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9566555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2190846
• LogD (pH = 7.4): 1.2194623
• Log P: 1.2194672
• 摩尔折射率: 94.2004 cm^3
• 极化性: 35.687416 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.41
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4