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

• ChemBase编号: 358571
• 分子式: C24H23N3O3S
• 平均质量: 433.52272
• 单一同位素质量: 433.14601261
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cscc1)CCN(C2)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H23N3O3S/c1-15-22(12-26-23(29)19-8-10-31-14-19)21-7-9-27(13-20(21)11-25-15)24(30)18-5-3-17(4-6-18)16(2)28/h3-6,8,10-11,14H,7,9,12-13H2,1-2H3,(H,26,29)
• InChIKey: GWMRZMPIPLFVDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.826693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9153814
• LogD (pH = 7.4): 2.0835037
• Log P: 2.0861766
• 摩尔折射率: 121.3829 cm^3
• 极化性: 45.09135 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.91
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5