2-(2-fluorophenyl)-N-[2-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide

• ChemBase编号: 330418
• 分子式: C23H21FN4O3
• 平均质量: 420.4362432
• 单一同位素质量: 420.15976877
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C23H21FN4O3/c1-27-22(30)9-8-20(26-27)23(31)28-11-10-15-6-7-18(12-17(15)14-28)25-21(29)13-16-4-2-3-5-19(16)24/h2-9,12H,10-11,13-14H2,1H3,(H,25,29)
• InChIKey: BZFLONBJVSVYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-N-[2-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide
• IUPAC传统名: 2-(2-fluorophenyl)-N-[2-(1-methyl-6-oxopyridazine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
• 别名: 2-(2-fluorophenyl)-N-{2-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.873463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5058959
• LogD (pH = 7.4): 2.5058956
• Log P: 2.5058959
• 摩尔折射率: 116.4681 cm^3
• 极化性: 42.511093 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -6.85
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4