6-ethyl-2-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 760565
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27N3O/c1-3-18-8-9-23-21(15-18)22(14-17(2)26-23)24(28)25-11-13-27-12-10-19-6-4-5-7-20(19)16-27/h4-9,14-15H,3,10-13,16H2,1-2H3,(H,25,28)
• InChIKey: NRJGATQFGBOOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-ethyl-2-methylquinoline-4-carboxamide
• 别名: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-6-ethyl-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.19171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9127736
• LogD (pH = 7.4): 3.6160953
• Log P: 4.0775833
• 摩尔折射率: 114.1294 cm^3
• 极化性: 44.72956 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.41
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5