N-ethyl-2-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]acetamide

• ChemBase编号: 398686
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: c12c(c3ccc(CC(=O)NCC)cc3)cccc1CNCC2
• Canonical SMILES: CCNC(=O)Cc1ccc(cc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C19H22N2O/c1-2-21-19(22)12-14-6-8-15(9-7-14)17-5-3-4-16-13-20-11-10-18(16)17/h3-9,20H,2,10-13H2,1H3,(H,21,22)
• InChIKey: ZAUYVELCEUAVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]acetamide
• IUPAC传统名: N-ethyl-2-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]acetamide
• 别名: N-ethyl-2-[4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.854048
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5329109
• LogD (pH = 7.4): 0.6114772
• Log P: 2.6299982
• 摩尔折射率: 90.5269 cm^3
• 极化性: 36.167885 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.06
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4