(furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 843473
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(CN(Cc2occc2)CCN2CCOCC2)ccc1)c1cnccc1
• Canonical SMILES: O1CCN(CC1)CCN(Cc1cccn1c1cccnc1)Cc1ccco1
• InChI: InChI=1S/C21H26N4O2/c1-4-19(16-22-7-1)25-8-2-5-20(25)17-24(18-21-6-3-13-27-21)10-9-23-11-14-26-15-12-23/h1-8,13,16H,9-12,14-15,17-18H2
• InChIKey: RMBAPPBPONEIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (furan-2-ylmethyl)[2-(morpholin-4-yl)ethyl]{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• 别名: (2-furylmethyl)(2-morpholin-4-ylethyl)[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34345764
• LogD (pH = 7.4): 1.5881017
• Log P: 2.1633537
• 摩尔折射率: 116.1708 cm^3
• 极化性: 41.621357 Å^3
• 极化表面积: 46.67 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: 0
• Log P: 2.97
• LOG S: -3.4
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 8