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

• ChemBase编号: 688074
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C)OC
• InChI: InChI=1S/C25H27N3O4S/c1-16-22(13-27-25(30)17-7-9-33-15-17)21-6-8-28(14-19(21)12-26-16)24(29)11-18-10-20(31-2)4-5-23(18)32-3/h4-5,7,9-10,12,15H,6,8,11,13-14H2,1-3H3,(H,27,30)
• InChIKey: MSQVGVMQUUHGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(2,5-dimethoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: N-({7-[2-(2,5-dimethoxyphenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• 别名: N-({7-[(2,5-dimethoxyphenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.8685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0225327
• LogD (pH = 7.4): 2.1906786
• Log P: 2.193352
• 摩尔折射率: 127.9579 cm^3
• 极化性: 48.455418 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.66
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 5