(furan-3-ylmethyl)[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 511387
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: c1(cocc1)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(Cc1cocc1)Cc1cccnc1
• InChI: InChI=1S/C19H20N2O2/c1-22-19-7-3-2-6-18(19)14-21(13-17-8-10-23-15-17)12-16-5-4-9-20-11-16/h2-11,15H,12-14H2,1H3
• InChIKey: JSPNZJBPMCGLNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: (furan-3-ylmethyl)[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: (3-furylmethyl)(2-methoxybenzyl)(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8444716
• LogD (pH = 7.4): 3.0383835
• Log P: 3.1284907
• 摩尔折射率: 90.6456 cm^3
• 极化性: 35.048954 Å^3
• 极化表面积: 38.5 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: 0
• Log P: 3.01
• LOG S: -1.71
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7