6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 315635
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C17H19N3O4/c1-10-14-5-4-13(23-3)7-15(14)24-16(10)17(21)18-8-11-6-12(9-22-2)20-19-11/h4-7H,8-9H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: PDBJGTQHIOVJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-methyl-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.778588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3883052
• LogD (pH = 7.4): 1.3883255
• Log P: 1.3883437
• 摩尔折射率: 89.4785 cm^3
• 极化性: 34.452267 Å^3
• 极化表面积: 89.38 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: 2
• Log P: 1.94
• LOG S: -3.26
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 6