6-methoxy-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzofuran-2-carboxamide

• ChemBase编号: 728513
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H19N3O3/c1-10-14-5-4-13(23-2)8-16(14)24-17(10)18(22)20-12-3-6-15-11(7-12)9-19-21-15/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: ROVBPOYDNZZNRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.31407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1079583
• LogD (pH = 7.4): 2.108071
• Log P: 2.108073
• 摩尔折射率: 90.9234 cm^3
• 极化性: 34.8638 Å^3
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.08
• 极化表面积: 80.15 Å^2
• 可自由旋转的化学键: 3