{[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl}(oxolan-2-ylmethyl)amine

• ChemBase编号: 405028
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1c(c(cc2c1ccc(c2)C)CNCC1OCCC1)OCC=C
• Canonical SMILES: C=CCOc1nc2ccc(cc2cc1CNCC1CCCO1)C
• InChI: InChI=1S/C19H24N2O2/c1-3-8-23-19-16(12-20-13-17-5-4-9-22-17)11-15-10-14(2)6-7-18(15)21-19/h3,6-7,10-11,17,20H,1,4-5,8-9,12-13H2,2H3
• InChIKey: MDKUWNWUEHQKRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl}(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[6-methyl-2-(prop-2-en-1-yloxy)quinolin-3-yl]methyl}(oxolan-2-ylmethyl)amine
• 别名: 1-[2-(allyloxy)-6-methyl-3-quinolinyl]-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9709671
• LogD (pH = 7.4): 2.6379023
• Log P: 3.789296
• 摩尔折射率: 92.4626 cm^3
• 极化性: 37.242718 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.11
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7