N-({3-methyl-7-[3-(prop-2-en-1-yloxy)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide

• ChemBase编号: 443238
• 分子式: C24H25N3O4S2
• 平均质量: 483.603
• 单一同位素质量: 483.1286483
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)c3cc(OCC=C)ccc3)CC2)cnc1C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C24H25N3O4S2/c1-3-11-31-20-7-4-6-18(13-20)24(28)27-10-9-21-19(16-27)14-25-17(2)22(21)15-26-33(29,30)23-8-5-12-32-23/h3-8,12-14,26H,1,9-11,15-16H2,2H3
• InChIKey: YRLDUVQDDCDZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[3-(prop-2-en-1-yloxy)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({3-methyl-7-[3-(prop-2-en-1-yloxy)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({7-[3-(allyloxy)benzoyl]-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): 2.8540323
• LogD (pH = 7.4): 3.005344
• Log P: 3.023494
• 摩尔折射率: 128.8454 cm^3
• 极化性: 49.78777 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: 3.48
• LOG S: -5.54
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7