1-(furan-2-ylmethyl)-3-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]urea

• ChemBase编号: 438588
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C1(=O)N(CC(C1)NC(=O)NCc1occc1)CCCc1ccccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCCc1ccccc1)NCc1ccco1
• InChI: InChI=1S/C19H23N3O3/c23-18-12-16(21-19(24)20-13-17-9-5-11-25-17)14-22(18)10-4-8-15-6-2-1-3-7-15/h1-3,5-7,9,11,16H,4,8,10,12-14H2,(H2,20,21,24)
• InChIKey: KHGNPOVYGDWIRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.342173
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5695887
• LogD (pH = 7.4): 1.5695887
• Log P: 1.5695887
• 摩尔折射率: 94.0089 cm^3
• 极化性: 36.193928 Å^3
• 极化表面积: 74.58 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: 2
• Log P: 3.2
• LOG S: -3.69
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7