N-(1-methanesulfonylpiperidin-4-yl)-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 540140
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N2O5S/c1-11-14-5-4-13(23-2)10-15(14)24-16(11)17(20)18-12-6-8-19(9-7-12)25(3,21)22/h4-5,10,12H,6-9H2,1-3H3,(H,18,20)
• InChIKey: PGJAGJDSPMHQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methanesulfonylpiperidin-4-yl)-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(1-methanesulfonylpiperidin-4-yl)-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-[1-(methylsulfonyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.216083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2311761
• LogD (pH = 7.4): 0.2311761
• Log P: 0.2311761
• 摩尔折射率: 93.5794 cm^3
• 极化性: 37.497074 Å^3
• 极化表面积: 88.85 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.68
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 3