3-[4-(furan-2-yl)butan-2-yl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 389720
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NC(CCc2occc2)C)cc1
• Canonical SMILES: CC(NC(=O)Nc1ccc(cc1)N1CCCC1=O)CCc1ccco1
• InChI: InChI=1S/C19H23N3O3/c1-14(6-11-17-4-3-13-25-17)20-19(24)21-15-7-9-16(10-8-15)22-12-2-5-18(22)23/h3-4,7-10,13-14H,2,5-6,11-12H2,1H3,(H2,20,21,24)
• InChIKey: OTDPRRAADZATBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(furan-2-yl)butan-2-yl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[4-(furan-2-yl)butan-2-yl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[3-(2-furyl)-1-methylpropyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.6985035
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2084832
• LogD (pH = 7.4): 2.2084832
• Log P: 2.2084832
• 摩尔折射率: 96.3009 cm^3
• 极化性: 36.169476 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6