2-ethyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,5-dihydro-1H-pyrrole

• ChemBase编号: 519845
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: c1(C(=O)N2C(C=CC2)CC)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1cc(c(o1)CC)CN1CCCC1
• InChI: InChI=1S/C18H26N2O2/c1-3-15-8-7-11-20(15)18(21)17-12-14(16(4-2)22-17)13-19-9-5-6-10-19/h7-8,12,15H,3-6,9-11,13H2,1-2H3
• InChIKey: VQDXFQSAYAMQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 2-ethyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,5-dihydropyrrole
• 别名: 2-ethyl-1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]-2,5-dihydro-1H-pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.115943
• LogD (pH = 7.4): 1.8888841
• Log P: 2.695551
• 摩尔折射率: 90.3705 cm^3
• 极化性: 33.71728 Å^3
• 极化表面积: 36.69 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: 2.63
• LOG S: -3.65
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5