1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]imidazolidin-4-one

• ChemBase编号: 860450
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(C(=O)N2CNC(=O)C2)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CNC(=O)C1
• InChI: InChI=1S/C15H21N3O3/c1-2-12-11(8-17-5-3-4-6-17)7-13(21-12)15(20)18-9-14(19)16-10-18/h7H,2-6,8-10H2,1H3,(H,16,19)
• InChIKey: VURPOTSCTPOASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]imidazolidin-4-one
• IUPAC传统名: 1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]imidazolidin-4-one
• 别名: 1-[5-ethyl-4-(pyrrolidin-1-ylmethyl)-2-furoyl]imidazolidin-4-one

理论计算性质

JChem

• Acid pKa: 11.055627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3443105
• LogD (pH = 7.4): -0.5715771
• Log P: 0.2340556
• 摩尔折射率: 78.7221 cm^3
• 极化性: 29.6946 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.9
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4