methyl(oxolan-3-ylmethyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 832447
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: c1(c2c(nccc2)ccc1)CN(CC1COCC1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)CC1COCC1
• InChI: InChI=1S/C16H20N2O/c1-18(10-13-7-9-19-12-13)11-14-4-2-6-16-15(14)5-3-8-17-16/h2-6,8,13H,7,9-12H2,1H3
• InChIKey: LJWUKWQOGVBKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxolan-3-ylmethyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl(oxolan-3-ylmethyl)(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-(5-quinolinyl)-N-(tetrahydro-3-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3626438
• LogD (pH = 7.4): -0.38999224
• Log P: 2.091072
• 摩尔折射率: 77.1157 cm^3
• 极化性: 31.384193 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -1.63
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4