2-(2-fluorophenyl)-N-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetamide

• ChemBase编号: 480569
• 分子式: C22H21FN4O3
• 平均质量: 408.4255432
• 单一同位素质量: 408.15976877
• SMILES: c1(CC(=O)N2Cc3c(CC2)ccc(NC(=O)Cc2c(F)cccc2)c3)nonc1C
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)Cc1nonc1C
• InChI: InChI=1S/C22H21FN4O3/c1-14-20(26-30-25-14)12-22(29)27-9-8-15-6-7-18(10-17(15)13-27)24-21(28)11-16-4-2-3-5-19(16)23/h2-7,10H,8-9,11-13H2,1H3,(H,24,28)
• InChIKey: MQYMGILDYZICBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.873478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3365831
• LogD (pH = 7.4): 2.336583
• Log P: 2.3365831
• 摩尔折射率: 111.2948 cm^3
• 极化性: 40.671112 Å^3
• 极化表面积: 88.33 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: 3.32
• LOG S: -5.11
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5