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

• ChemBase编号: 648412
• 分子式: C22H20FN3O3
• 平均质量: 393.4109032
• 单一同位素质量: 393.14886974
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)Cc2c(F)cccc2)c3)ncoc1C
• Canonical SMILES: O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(CC2)C(=O)c1ncoc1C
• InChI: InChI=1S/C22H20FN3O3/c1-14-21(24-13-29-14)22(28)26-9-8-15-6-7-18(10-17(15)12-26)25-20(27)11-16-4-2-3-5-19(16)23/h2-7,10,13H,8-9,11-12H2,1H3,(H,25,27)
• InChIKey: GREAVEIWOLICJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.873463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.777655
• LogD (pH = 7.4): 2.777655
• Log P: 2.7776551
• 摩尔折射率: 108.1404 cm^3
• 极化性: 39.475685 Å^3
• 极化表面积: 75.44 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: 1.13
• LOG S: -3.03
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4