N-[(4-methanesulfonylmorpholin-2-yl)methyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 506157
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1oc2c(c1C)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N2O6S/c1-11-14-5-4-12(23-2)8-15(14)25-16(11)17(20)18-9-13-10-19(6-7-24-13)26(3,21)22/h4-5,8,13H,6-7,9-10H2,1-3H3,(H,18,20)
• InChIKey: GQPNYLFFQSHGGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06428111
• LogD (pH = 7.4): 0.064281106
• Log P: 0.06428111
• 摩尔折射率: 94.8921 cm^3
• 极化性: 38.2237 Å^3
• 极化表面积: 98.08 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: 6
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.08
• 极化表面积: 98.08 Å^2
• 可自由旋转的化学键: 4