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

• ChemBase编号: 485580
• 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)/C=C/c3ccc(cc3)OC)CC2)cnc1C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C24H25N3O4S2/c1-17-22(15-26-33(29,30)24-4-3-13-32-24)21-11-12-27(16-19(21)14-25-17)23(28)10-7-18-5-8-20(31-2)9-6-18/h3-10,13-14,26H,11-12,15-16H2,1-2H3/b10-7+
• InChIKey: IVYHGTSLTPYRHH-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• IUPAC传统名: N-({7-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-2-sulfonamide
• 别名: N-({7-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-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): 2.6280391
• LogD (pH = 7.4): 2.7793517
• Log P: 2.7975018
• 摩尔折射率: 129.4284 cm^3
• 极化性: 50.07077 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: 3.08
• LOG S: -5.5
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5