N,N-diethyl-4-(3-methoxy-6-methylpyridin-2-yl)benzene-1-sulfonamide

• ChemBase编号: 445333
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: S(=O)(=O)(c1ccc(c2nc(ccc2OC)C)cc1)N(CC)CC
• Canonical SMILES: COc1ccc(nc1c1ccc(cc1)S(=O)(=O)N(CC)CC)C
• InChI: InChI=1S/C17H22N2O3S/c1-5-19(6-2)23(20,21)15-10-8-14(9-11-15)17-16(22-4)12-7-13(3)18-17/h7-12H,5-6H2,1-4H3
• InChIKey: ZELGMKFKEGOPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-(3-methoxy-6-methylpyridin-2-yl)benzene-1-sulfonamide
• IUPAC传统名: N,N-diethyl-4-(3-methoxy-6-methylpyridin-2-yl)benzenesulfonamide
• 别名: N,N-diethyl-4-(3-methoxy-6-methylpyridin-2-yl)benzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.44095
• LogD (pH = 7.4): 2.528111
• Log P: 2.5293467
• 摩尔折射率: 91.1685 cm^3
• 极化性: 37.301502 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.43
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5