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

• ChemBase编号: 392486
• 分子式: C23H21FN4O2
• 平均质量: 404.4368432
• 单一同位素质量: 404.16485415
• SMILES: N1(C(=O)c2ncc(nc2)C)Cc2c(CC1)ccc(NC(=O)Cc1c(F)cccc1)c2
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C23H21FN4O2/c1-15-12-26-21(13-25-15)23(30)28-9-8-16-6-7-19(10-18(16)14-28)27-22(29)11-17-4-2-3-5-20(17)24/h2-7,10,12-13H,8-9,11,14H2,1H3,(H,27,29)
• InChIKey: NWTRSQVAMGLCPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.873463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3322263
• LogD (pH = 7.4): 2.3322275
• Log P: 2.3322277
• 摩尔折射率: 112.559 cm^3
• 极化性: 41.671795 Å^3
• 极化表面积: 75.19 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: 2.22
• LOG S: -6.12
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4