{1-[3-(isoquinolin-1-yl)phenyl]ethyl}dimethylamine

• ChemBase编号: 408575
• 分子式: C19H20N2
• 平均质量: 276.3755
• 单一同位素质量: 276.16264865
• SMILES: c1(c2cc(C(N(C)C)C)ccc2)c2c(ccn1)cccc2
• Canonical SMILES: CN(C(c1cccc(c1)c1nccc2c1cccc2)C)C
• InChI: InChI=1S/C19H20N2/c1-14(21(2)3)16-8-6-9-17(13-16)19-18-10-5-4-7-15(18)11-12-20-19/h4-14H,1-3H3
• InChIKey: WSGHZBLQKXQUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(isoquinolin-1-yl)phenyl]ethyl}dimethylamine
• IUPAC传统名: {1-[3-(isoquinolin-1-yl)phenyl]ethyl}dimethylamine
• 别名: 1-(3-isoquinolin-1-ylphenyl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7589388
• LogD (pH = 7.4): 2.2418187
• Log P: 4.1360974
• 摩尔折射率: 88.077 cm^3
• 极化性: 37.079662 Å^3
• 极化表面积: 16.13 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: 0
• Log P: 4.06
• LOG S: -3.67
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3