N-[2-(N-methylmethanesulfonamido)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 577651
• 分子式: C13H18N2O4S
• 平均质量: 298.35802
• 单一同位素质量: 298.09872807
• SMILES: S(=O)(=O)(N(CCNC(=O)c1cc2c(OCC2)cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H18N2O4S/c1-15(20(2,17)18)7-6-14-13(16)11-3-4-12-10(9-11)5-8-19-12/h3-4,9H,5-8H2,1-2H3,(H,14,16)
• InChIKey: KWIQUDIAKBDJNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.086074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3296432
• LogD (pH = 7.4): -0.32964292
• Log P: -0.32964292
• 摩尔折射率: 75.6972 cm^3
• 极化性: 29.465714 Å^3
• 极化表面积: 75.71 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: 0.95
• LOG S: -2.19
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4