N-({3-methyl-7-[2-(2,3,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide

• ChemBase编号: 320833
• 分子式: C22H20F3N3O3S2
• 平均质量: 495.5377096
• 单一同位素质量: 495.08981818
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)Cc3c(c(ccc3F)F)F)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1ccsc1)C)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C22H20F3N3O3S2/c1-13-18(10-27-33(30,31)15-5-7-32-12-15)16-4-6-28(11-14(16)9-26-13)21(29)8-17-19(23)2-3-20(24)22(17)25/h2-3,5,7,9,12,27H,4,6,8,10-11H2,1H3
• InChIKey: ZQEIRFOFJOXUCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(2,3,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
• IUPAC传统名: N-({3-methyl-7-[2-(2,3,6-trifluorophenyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
• 别名: N-({3-methyl-7-[(2,3,6-trifluorophenyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.54272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5228693
• LogD (pH = 7.4): 2.6867876
• Log P: 2.6921906
• 摩尔折射率: 118.7602 cm^3
• 极化性: 45.09867 Å^3
• 极化表面积: 79.37 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: 4.15
• LOG S: -5.61
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5