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

• ChemBase编号: 683268
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: c12c(c3ccc(C(NC(=O)C)C)cc3)cccc1CNCC2
• Canonical SMILES: CC(=O)NC(c1ccc(cc1)c1cccc2c1CCNC2)C
• InChI: InChI=1S/C19H22N2O/c1-13(21-14(2)22)15-6-8-16(9-7-15)18-5-3-4-17-12-20-11-10-19(17)18/h3-9,13,20H,10-12H2,1-2H3,(H,21,22)
• InChIKey: ONPWSZWSQJVCIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.901504
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.5830064
• LogD (pH = 7.4): 0.56140107
• Log P: 2.5798986
• 摩尔折射率: 90.0878 cm^3
• 极化性: 36.166462 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.08
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 3