2-(2-fluorophenyl)-N-[2-(2-methoxypyrimidine-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide

• ChemBase编号: 824769
• 分子式: C23H21FN4O3
• 平均质量: 420.4362432
• 单一同位素质量: 420.15976877
• SMILES: N1(C(=O)c2cnc(nc2)OC)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)Cc1ccccc1F
• InChI: InChI=1S/C23H21FN4O3/c1-31-23-25-12-18(13-26-23)22(30)28-9-8-15-6-7-19(10-17(15)14-28)27-21(29)11-16-4-2-3-5-20(16)24/h2-7,10,12-13H,8-9,11,14H2,1H3,(H,27,29)
• InChIKey: ANGJLOOGXRTDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-N-[2-(2-methoxypyrimidine-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]acetamide
• IUPAC传统名: 2-(2-fluorophenyl)-N-[2-(2-methoxypyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
• 别名: 2-(2-fluorophenyl)-N-{2-[(2-methoxy-5-pyrimidinyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.873464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8479562
• LogD (pH = 7.4): 2.8479562
• Log P: 2.8479564
• 摩尔折射率: 115.7268 cm^3
• 极化性: 42.456806 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.7
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4