3-{7-[4-(trifluoromethyl)benzamido]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl}pyridin-1-ium-1-olate

• ChemBase编号: 686085
• 分子式: C23H18F3N3O3
• 平均质量: 441.4025296
• 单一同位素质量: 441.13002611
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H18F3N3O3/c24-23(25,26)19-6-3-16(4-7-19)21(30)27-20-8-5-15-9-11-28(13-18(15)12-20)22(31)17-2-1-10-29(32)14-17/h1-8,10,12,14H,9,11,13H2,(H,27,30)
• InChIKey: CHESVNKDJAWBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{7-[4-(trifluoromethyl)benzamido]-1,2,3,4-tetrahydroisoquinoline-2-carbonyl}pyridin-1-ium-1-olate
• IUPAC传统名: 3-{7-[4-(trifluoromethyl)benzamido]-3,4-dihydro-1H-isoquinoline-2-carbonyl}pyridin-1-ium-1-olate
• 别名: N-{2-[(1-oxido-3-pyridinyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.539765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.527501
• LogD (pH = 7.4): 2.5275035
• Log P: 2.5275037
• 摩尔折射率: 115.5146 cm^3
• 极化性: 40.820255 Å^3
• 极化表面积: 76.35 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: 4.19
• LOG S: -6.93
• 极化表面积: 76.35 Å^2
• 可自由旋转的化学键: 3