methyl({1-[4-(quinolin-5-yl)phenyl]propyl})amine

• ChemBase编号: 547135
• 分子式: C19H20N2
• 平均质量: 276.3755
• 单一同位素质量: 276.16264865
• SMILES: c1(c2c(nccc2)ccc1)c1ccc(cc1)C(NC)CC
• Canonical SMILES: CCC(c1ccc(cc1)c1cccc2c1cccn2)NC
• InChI: InChI=1S/C19H20N2/c1-3-18(20-2)15-11-9-14(10-12-15)16-6-4-8-19-17(16)7-5-13-21-19/h4-13,18,20H,3H2,1-2H3
• InChIKey: SKKSTIMRDLQCFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[4-(quinolin-5-yl)phenyl]propyl})amine
• IUPAC传统名: methyl({1-[4-(quinolin-5-yl)phenyl]propyl})amine
• 别名: N-methyl-1-(4-quinolin-5-ylphenyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0384756
• LogD (pH = 7.4): 1.8898631
• Log P: 4.2755723
• 摩尔折射率: 87.3063 cm^3
• 极化性: 37.081802 Å^3
• 极化表面积: 24.92 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: 1
• Log P: 4.02
• LOG S: -3.64
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 4