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

• ChemBase编号: 327103
• 分子式: C22H22ClN3O3S2
• 平均质量: 476.01138
• 单一同位素质量: 475.07911126
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)Cc3c(Cl)cccc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1ccsc1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3O3S2/c1-15-20(12-25-31(28,29)18-7-9-30-14-18)19-6-8-26(13-17(19)11-24-15)22(27)10-16-4-2-3-5-21(16)23/h2-5,7,9,11,14,25H,6,8,10,12-13H2,1H3
• InChIKey: MJEWZWHJWKFQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-chlorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
• IUPAC传统名: N-({7-[2-(2-chlorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
• 别名: N-({7-[(2-chlorophenyl)acetyl]-3-methyl-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): 2.6988082
• LogD (pH = 7.4): 2.8627264
• Log P: 2.8681295
• 摩尔折射率: 122.9158 cm^3
• 极化性: 47.768642 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: 4.5
• LOG S: -5.27
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5