N-[2-(quinolin-8-yloxy)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 483251
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCOc1c2ncccc2ccc1)C
• Canonical SMILES: CC(N1CCc2c(C1)cccc2)C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C23H25N3O2/c1-17(26-14-11-18-6-2-3-7-20(18)16-26)23(27)25-13-15-28-21-10-4-8-19-9-5-12-24-22(19)21/h2-10,12,17H,11,13-16H2,1H3,(H,25,27)
• InChIKey: DVCOGEUCNVLJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(quinolin-8-yloxy)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(quinolin-8-yloxy)ethyl]propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[2-(8-quinolinyloxy)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.400531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.451945
• LogD (pH = 7.4): 2.9800365
• Log P: 3.2197163
• 摩尔折射率: 109.6812 cm^3
• 极化性: 43.91134 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6