dimethyl({1-[4-(quinolin-3-yl)phenyl]ethyl})amine

• ChemBase编号: 703365
• 分子式: C19H20N2
• 平均质量: 276.3755
• 单一同位素质量: 276.16264865
• SMILES: n1cc(cc2c1cccc2)c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1cnc2c(c1)cccc2)C)C
• InChI: InChI=1S/C19H20N2/c1-14(21(2)3)15-8-10-16(11-9-15)18-12-17-6-4-5-7-19(17)20-13-18/h4-14H,1-3H3
• InChIKey: CUJQAIZPGADSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({1-[4-(quinolin-3-yl)phenyl]ethyl})amine
• IUPAC传统名: dimethyl({1-[4-(quinolin-3-yl)phenyl]ethyl})amine
• 别名: N,N-dimethyl-1-(4-quinolin-3-ylphenyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8604123
• LogD (pH = 7.4): 2.3988817
• Log P: 4.1360974
• 摩尔折射率: 88.077 cm^3
• 极化性: 37.08227 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