N-[2-(methylsulfamoyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 480210
• 分子式: C13H18N2O4S
• 平均质量: 298.35802
• 单一同位素质量: 298.09872807
• SMILES: S(=O)(=O)(CCNC(=O)C1Cc2c(OC1)cccc2)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C13H18N2O4S/c1-14-20(17,18)7-6-15-13(16)11-8-10-4-2-3-5-12(10)19-9-11/h2-5,11,14H,6-9H2,1H3,(H,15,16)
• InChIKey: QERBQBBEDQTLGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfamoyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(methylsulfamoyl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{2-[(methylamino)sulfonyl]ethyl}chromane-3-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -0.23551163
• Log P: -0.23549204
• 摩尔折射率: 74.355 cm^3
• 极化性: 29.748129 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.692992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23549229

Provided by Chembridge

• Log P: 0.07
• LOG S: -2.75
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2