diethyl({[2-ethyl-5-(2-ethylpyrrolidine-1-carbonyl)furan-3-yl]methyl})amine

• ChemBase编号: 425956
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: c1(C(=O)N2C(CCC2)CC)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCCC1CC)CC
• InChI: InChI=1S/C18H30N2O2/c1-5-15-10-9-11-20(15)18(21)17-12-14(16(6-2)22-17)13-19(7-3)8-4/h12,15H,5-11,13H2,1-4H3
• InChIKey: LOPRMLDDKBCRNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[2-ethyl-5-(2-ethylpyrrolidine-1-carbonyl)furan-3-yl]methyl})amine
• IUPAC传统名: diethyl({[2-ethyl-5-(2-ethylpyrrolidine-1-carbonyl)furan-3-yl]methyl})amine
• 别名: N-ethyl-N-({2-ethyl-5-[(2-ethylpyrrolidin-1-yl)carbonyl]-3-furyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4182447
• LogD (pH = 7.4): 2.1923773
• Log P: 3.053476
• 摩尔折射率: 91.5181 cm^3
• 极化性: 34.687054 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.28
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7