N-[2-(oxolane-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 455012
• 分子式: C22H21F3N2O3
• 平均质量: 418.4089496
• 单一同位素质量: 418.1504272
• SMILES: N1(C(=O)C2COCC2)Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)C(F)(F)F)C1COCC1
• InChI: InChI=1S/C22H21F3N2O3/c23-22(24,25)18-4-1-15(2-5-18)20(28)26-19-6-3-14-7-9-27(12-17(14)11-19)21(29)16-8-10-30-13-16/h1-6,11,16H,7-10,12-13H2,(H,26,28)
• InChIKey: LGNXGVRTRIMQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxolane-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[2-(oxolane-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
• 别名: N-[2-(tetrahydro-3-furanylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.539811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2835033
• LogD (pH = 7.4): 3.283503
• Log P: 3.2835033
• 摩尔折射率: 107.6844 cm^3
• 极化性: 39.18921 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.15
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3