2-(4-{[2-(furan-2-yl)phenyl]methyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 509346
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(CC1N(Cc2c(c3occc3)cccc2)CCOC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CC1COCCN1Cc1ccccc1c1ccco1
• InChI: InChI=1S/C21H26N2O3/c24-21(22-9-3-4-10-22)14-18-16-25-13-11-23(18)15-17-6-1-2-7-19(17)20-8-5-12-26-20/h1-2,5-8,12,18H,3-4,9-11,13-16H2
• InChIKey: OEWQAPLHMHYWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(furan-2-yl)phenyl]methyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[2-(furan-2-yl)phenyl]methyl}morpholin-3-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 4-[2-(2-furyl)benzyl]-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45989576
• LogD (pH = 7.4): 1.9858478
• Log P: 2.2245843
• 摩尔折射率: 100.8131 cm^3
• 极化性: 40.37282 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.87
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5