3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)urea

• ChemBase编号: 733332
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CCCC1)CCNC(=O)Nc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Oc1ccccc1)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C20H23N3O3/c24-19(23-13-4-5-14-23)11-12-21-20(25)22-16-7-6-10-18(15-16)26-17-8-2-1-3-9-17/h1-3,6-10,15H,4-5,11-14H2,(H2,21,22,25)
• InChIKey: OQMUQKOPUQLMRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)urea
• IUPAC传统名: 3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)urea
• 别名: N-(3-oxo-3-pyrrolidin-1-ylpropyl)-N'-(3-phenoxyphenyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.131513
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.362577
• LogD (pH = 7.4): 2.3625762
• Log P: 2.362577
• 摩尔折射率: 100.6758 cm^3
• 极化性: 38.20068 Å^3
• 极化表面积: 70.67 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: 3.7
• LOG S: -4.94
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6