methyl[(8-methylquinolin-5-yl)methyl][3-(oxolan-2-yl)propyl]amine

• ChemBase编号: 575851
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: c12c(c(CN(CCCC3OCCC3)C)ccc2C)cccn1
• Canonical SMILES: CN(Cc1ccc(c2c1cccn2)C)CCCC1CCCO1
• InChI: InChI=1S/C19H26N2O/c1-15-9-10-16(18-8-3-11-20-19(15)18)14-21(2)12-4-6-17-7-5-13-22-17/h3,8-11,17H,4-7,12-14H2,1-2H3
• InChIKey: QWGLLUPNNDEAQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(8-methylquinolin-5-yl)methyl][3-(oxolan-2-yl)propyl]amine
• IUPAC传统名: methyl[(8-methylquinolin-5-yl)methyl][3-(oxolan-2-yl)propyl]amine
• 别名: N-methyl-N-[(8-methylquinolin-5-yl)methyl]-3-(tetrahydrofuran-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12697561
• LogD (pH = 7.4): 1.0944884
• Log P: 3.58163
• 摩尔折射率: 91.3279 cm^3
• 极化性: 36.844128 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.99
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6