({4-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 822546
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCC1)Cc1cocc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1Cc1cocc1)C
• InChI: InChI=1S/C18H24N2O/c1-19(2)12-15-5-7-17(8-6-15)18-4-3-10-20(18)13-16-9-11-21-14-16/h5-9,11,14,18H,3-4,10,12-13H2,1-2H3
• InChIKey: WFZHJHGULPCYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]phenyl}methyl)dimethylamine
• 别名: 1-{4-[1-(3-furylmethyl)pyrrolidin-2-yl]phenyl}-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.8955815
• LogD (pH = 7.4): 0.45485753
• Log P: 3.1863225
• 摩尔折射率: 87.4806 cm^3
• 极化性: 33.861794 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.15
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 5