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

• ChemBase编号: 354454
• 分子式: C24H27N3O4S2
• 平均质量: 485.61888
• 单一同位素质量: 485.14429836
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)CCc3cc(OC)ccc3)CC2)cnc1C
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C24H27N3O4S2/c1-17-22(15-26-33(29,30)24-7-4-12-32-24)21-10-11-27(16-19(21)14-25-17)23(28)9-8-18-5-3-6-20(13-18)31-2/h3-7,12-14,26H,8-11,15-16H2,1-2H3
• InChIKey: WPNAQJDJQNWHSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7849865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5474925
• LogD (pH = 7.4): 2.6988277
• Log P: 2.7169783
• 摩尔折射率: 128.3351 cm^3
• 极化性: 50.245533 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.91
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6