N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 383225
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCc1cc(no1)c1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1noc(c1)CNC(=O)C(N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H22FN3O2/c1-15(26-10-9-16-5-2-3-6-18(16)14-26)22(27)24-13-20-12-21(25-28-20)17-7-4-8-19(23)11-17/h2-8,11-12,15H,9-10,13-14H2,1H3,(H,24,27)
• InChIKey: KTPAQAHOZQYALQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.679101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2550676
• LogD (pH = 7.4): 3.4991443
• Log P: 3.6028094
• 摩尔折射率: 106.1204 cm^3
• 极化性: 41.318993 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.49
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5