{[5-(4-methoxyphenyl)furan-2-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine

• ChemBase编号: 389256
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(oc(cc1)CN(CC1N(CCC1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN(CC1CCCN1C)C
• InChI: InChI=1S/C19H26N2O2/c1-20(13-16-5-4-12-21(16)2)14-18-10-11-19(23-18)15-6-8-17(22-3)9-7-15/h6-11,16H,4-5,12-14H2,1-3H3
• InChIKey: WTYALFYADAVYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-methoxyphenyl)furan-2-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• IUPAC传统名: {[5-(4-methoxyphenyl)furan-2-yl]methyl}(methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• 别名: 1-[5-(4-methoxyphenyl)-2-furyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7245147
• LogD (pH = 7.4): 0.914708
• Log P: 2.8686535
• 摩尔折射率: 93.6988 cm^3
• 极化性: 37.757523 Å^3
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.35
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6