[5-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol

• ChemBase编号: 331274
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(oc(cc1)CO)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: OCc1ccc(o1)CN(Cc1ccccc1OC)Cc1cccnc1
• InChI: InChI=1S/C20H22N2O3/c1-24-20-7-3-2-6-17(20)13-22(12-16-5-4-10-21-11-16)14-18-8-9-19(15-23)25-18/h2-11,23H,12-15H2,1H3
• InChIKey: SWTRFTUFTULALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({[(2-methoxyphenyl)methyl](pyridin-3-ylmethyl)amino}methyl)furan-2-yl]methanol
• 别名: (5-{[(2-methoxybenzyl)(pyridin-3-ylmethyl)amino]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98261464
• LogD (pH = 7.4): 2.123283
• Log P: 2.201143
• 摩尔折射率: 97.2165 cm^3
• 极化性: 37.49691 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -1.04
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8