({[7-(3,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamoyl)dimethylamine

• ChemBase编号: 376228
• 分子式: C19H22F2N4O3S
• 平均质量: 424.4647864
• 单一同位素质量: 424.13806802
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)c3cc(cc(c3)F)F)CC2)cnc1C)N(C)C
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C19H22F2N4O3S/c1-12-18(10-23-29(27,28)24(2)3)17-4-5-25(11-14(17)9-22-12)19(26)13-6-15(20)8-16(21)7-13/h6-9,23H,4-5,10-11H2,1-3H3
• InChIKey: JBZCBAVZRXTYJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[7-(3,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}sulfamoyl)dimethylamine
• IUPAC传统名: ({[7-(3,5-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}sulfamoyl)dimethylamine
• 别名: N'-{[7-(3,5-difluorobenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.870175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49644044
• LogD (pH = 7.4): 0.6628767
• Log P: 0.66565305
• 摩尔折射率: 105.8057 cm^3
• 极化性: 40.247917 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.39
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3