6-methoxy-3-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 375119
• 分子式: C15H20N2O5S
• 平均质量: 340.3947
• 单一同位素质量: 340.10929275
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N2O5S/c1-10-12-6-5-11(21-3)9-13(12)22-14(10)15(18)16-7-8-17(2)23(4,19)20/h5-6,9H,7-8H2,1-4H3,(H,16,18)
• InChIKey: QCTKVZOJRRJTTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.097836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22301449
• LogD (pH = 7.4): 0.22301449
• Log P: 0.22301449
• 摩尔折射率: 86.1474 cm^3
• 极化性: 34.547947 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.1
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5