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

• ChemBase编号: 722479
• 分子式: C21H21F3N2O3
• 平均质量: 406.3982496
• 单一同位素质量: 406.1504272
• SMILES: N1(C(=O)CCOC)Cc2c(CC1)ccc(NC(=O)c1ccc(C(F)(F)F)cc1)c2
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N2O3/c1-29-11-9-19(27)26-10-8-14-4-7-18(12-16(14)13-26)25-20(28)15-2-5-17(6-3-15)21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,28)
• InChIKey: LRCQIDJZXPEJHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.539812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2140498
• LogD (pH = 7.4): 3.2140496
• Log P: 3.2140498
• 摩尔折射率: 104.8415 cm^3
• 极化性: 38.073254 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.34
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4