1-oxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 653446
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: C1(=O)NC(C(=O)NCCc2cc(C(F)(F)F)ccc2)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O2/c20-19(21,22)14-6-3-4-12(10-14)8-9-23-18(26)16-11-13-5-1-2-7-15(13)17(25)24-16/h1-7,10,16H,8-9,11H2,(H,23,26)(H,24,25)
• InChIKey: VZELDDWKTTUXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-oxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 1-oxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: 1-oxo-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.635156
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0851064
• LogD (pH = 7.4): 3.0851064
• Log P: 3.0851066
• 摩尔折射率: 91.2328 cm^3
• 极化性: 33.51549 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.54
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5