2-(2-chloro-4-fluorophenyl)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)ethan-1-one

• ChemBase编号: 412391
• 分子式: C20H24ClFN4O3S
• 平均质量: 454.9459632
• 单一同位素质量: 454.12416755
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)Cc3c(cc(cc3)F)Cl)CC2)cnc1C)N(C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C20H24ClFN4O3S/c1-13-18(11-24-30(28,29)25(2)3)17-6-7-26(12-15(17)10-23-13)20(27)8-14-4-5-16(22)9-19(14)21/h4-5,9-10,24H,6-8,11-12H2,1-3H3
• InChIKey: PTUYLUDQSUJQBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenyl)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)ethan-1-one
• IUPAC传统名: 2-(2-chloro-4-fluorophenyl)-1-(5-{[(dimethylsulfamoyl)amino]methyl}-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)ethanone
• 别名: N'-({7-[(2-chloro-4-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-N,N-dimethylsulfamide

理论计算性质

Provided by Chembridge

• Log P: 4.08
• LOG S: -5.53
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 114.4455 cm^3
• 极化性: 44.461456 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.870188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9379248
• LogD (pH = 7.4): 1.1043844
• Log P: 1.1071612