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

• ChemBase编号: 383787
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N2O4S/c1-16(2)21(18,19)8-7-15-14(17)12-9-11-5-3-4-6-13(11)20-10-12/h3-6,12H,7-10H2,1-2H3,(H,15,17)
• InChIKey: UISQGYNHDHSCLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.011815978
• LogD (pH = 7.4): -0.011815971
• Log P: -0.011815963
• 摩尔折射率: 79.2517 cm^3
• 极化性: 31.578644 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: 0.85
• LOG S: -2.2
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4