3-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)urea

• ChemBase编号: 458980
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)CC(C1)NC(=O)NCc1occc1)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)NCc1ccco1
• InChI: InChI=1S/C15H23N3O3/c1-15(2,3)10-18-9-11(7-13(18)19)17-14(20)16-8-12-5-4-6-21-12/h4-6,11H,7-10H2,1-3H3,(H2,16,17,20)
• InChIKey: SNRPCYJAOVEYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)urea
• IUPAC传统名: 3-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-(furan-2-ylmethyl)urea
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-N'-(2-furylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.47979
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7341896
• LogD (pH = 7.4): 0.7341897
• Log P: 0.73418975
• 摩尔折射率: 78.1826 cm^3
• 极化性: 30.312391 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 2.76
• LOG S: -2.23
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 5