N-[2-(3-fluoro-4-methoxybenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase编号: 434054
• 分子式: C23H20FN3O3
• 平均质量: 405.4216032
• 单一同位素质量: 405.14886974
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C23H20FN3O3/c1-30-21-8-6-16(13-19(21)24)23(29)27-11-9-15-5-7-18(12-17(15)14-27)26-22(28)20-4-2-3-10-25-20/h2-8,10,12-13H,9,11,14H2,1H3,(H,26,28)
• InChIKey: XJNVMAFOUOHFEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluoro-4-methoxybenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-fluoro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• 别名: N-[2-(3-fluoro-4-methoxybenzoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.674949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.280689
• LogD (pH = 7.4): 3.280691
• Log P: 3.2806933
• 摩尔折射率: 112.5362 cm^3
• 极化性: 41.45765 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.49
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3