3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]sulfamoyl}-N,N-dimethylbenzamide

• ChemBase编号: 827260
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(NCc1c(nc(cc1C)C)OC)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: COc1nc(C)cc(c1CNS(=O)(=O)c1cccc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C18H23N3O4S/c1-12-9-13(2)20-17(25-5)16(12)11-19-26(23,24)15-8-6-7-14(10-15)18(22)21(3)4/h6-10,19H,11H2,1-5H3
• InChIKey: SRFOXHGKLHSRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]sulfamoyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]sulfamoyl}-N,N-dimethylbenzamide
• 别名: 3-({[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}sulfonyl)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.867274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6630708
• LogD (pH = 7.4): 1.6876736
• Log P: 1.6893235
• 摩尔折射率: 100.8495 cm^3
• 极化性: 38.737232 Å^3
• 极化表面积: 88.6 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: 1.39
• LOG S: -3.14
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5