2-{[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 431667
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: S(=O)(=O)(N(C)C)CCNCc1c2c(oc(=O)c1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CNCCS(=O)(=O)N(C)C)cc(=O)o2
• InChI: InChI=1S/C16H22N2O4S/c1-11-7-12(2)16-14(8-11)13(9-15(19)22-16)10-17-5-6-23(20,21)18(3)4/h7-9,17H,5-6,10H2,1-4H3
• InChIKey: FQRQPZPBVWXVOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-{[(6,8-dimethyl-2-oxochromen-4-yl)methyl]amino}-N,N-dimethylethanesulfonamide
• 别名: 2-{[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]amino}-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95327306
• LogD (pH = 7.4): 0.681403
• Log P: 1.0472913
• 摩尔折射率: 90.1349 cm^3
• 极化性: 35.29306 Å^3
• 极化表面积: 75.71 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: 1.69
• LOG S: -2.1
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5