3,6-dimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 456419
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N2O4S/c1-10-5-6-12-11(2)14(21-13(12)9-10)15(18)16-7-8-17(3)22(4,19)20/h5-6,9H,7-8H2,1-4H3,(H,16,18)
• InChIKey: IQSWZVUEAWJTAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89410716
• LogD (pH = 7.4): 0.89410716
• Log P: 0.89410716
• 摩尔折射率: 84.7254 cm^3
• 极化性: 33.768288 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.74
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4