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

• ChemBase编号: 437153
• 分子式: C23H25N3O4S2
• 平均质量: 471.5923
• 单一同位素质量: 471.1286483
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)Cc3c(OC)cccc3)CC2)cnc1C
• Canonical SMILES: COc1ccccc1CC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1ccsc1)C
• InChI: InChI=1S/C23H25N3O4S2/c1-16-21(13-25-32(28,29)19-8-10-31-15-19)20-7-9-26(14-18(20)12-24-16)23(27)11-17-5-3-4-6-22(17)30-2/h3-6,8,10,12,15,25H,7,9,11,13-14H2,1-2H3
• InChIKey: OBCIOHFTKAZDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2-methoxyphenyl)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-methoxyphenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-sulfonamide
• 别名: N-({7-[(2-methoxyphenyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9370923
• LogD (pH = 7.4): 2.1010106
• Log P: 2.1064136
• 摩尔折射率: 124.5742 cm^3
• 极化性: 48.40118 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.78
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5