(furan-3-ylmethyl)(methyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 733519
• 分子式: C16H16N2O
• 平均质量: 252.31104
• 单一同位素质量: 252.12626314
• SMILES: c1(cocc1)CN(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1cocc1
• InChI: InChI=1S/C16H16N2O/c1-18(10-13-7-9-19-12-13)11-14-6-8-17-16-5-3-2-4-15(14)16/h2-9,12H,10-11H2,1H3
• InChIKey: YIGYUMQBFZEBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(methyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: (furan-3-ylmethyl)(methyl)(quinolin-4-ylmethyl)amine
• 别名: (3-furylmethyl)methyl(quinolin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.261369
• LogD (pH = 7.4): 2.036424
• Log P: 2.9370158
• 摩尔折射率: 75.648 cm^3
• 极化性: 30.508802 Å^3
• 极化表面积: 29.27 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: 2.87
• LOG S: -2.48
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4