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

• ChemBase编号: 750008
• 分子式: C23H23F3N2O3
• 平均质量: 432.4355296
• 单一同位素质量: 432.16607727
• SMILES: N1(C(=O)C2CCOCC2)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)C1CCOCC1
• InChI: InChI=1S/C23H23F3N2O3/c24-23(25,26)19-4-1-16(2-5-19)21(29)27-20-6-3-15-7-10-28(14-18(15)13-20)22(30)17-8-11-31-12-9-17/h1-6,13,17H,7-12,14H2,(H,27,29)
• InChIKey: XBUKQDUNIZKOOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxane-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[2-(oxane-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
• 别名: N-[2-(tetrahydro-2H-pyran-4-ylcarbonyl)-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): 3.5721643
• LogD (pH = 7.4): 3.5721643
• Log P: 3.5721645
• 摩尔折射率: 112.4394 cm^3
• 极化性: 41.01161 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: 2.02
• LOG S: -5.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3