ethyl(oxolan-2-ylmethyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 612121
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(c2c(ncc1)cccc2)CN(CC1OCCC1)CC
• Canonical SMILES: CCN(Cc1ccnc2c1cccc2)CC1CCCO1
• InChI: InChI=1S/C17H22N2O/c1-2-19(13-15-6-5-11-20-15)12-14-9-10-18-17-8-4-3-7-16(14)17/h3-4,7-10,15H,2,5-6,11-13H2,1H3
• InChIKey: MGNGRYJENOQWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(oxolan-2-ylmethyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: ethyl(oxolan-2-ylmethyl)(quinolin-4-ylmethyl)amine
• 别名: N-(quinolin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4101037
• LogD (pH = 7.4): 1.1251057
• Log P: 2.8476942
• 摩尔折射率: 81.5253 cm^3
• 极化性: 33.23116 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 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: -2.79
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5