1-(2-methoxy-5-phenylphenyl)-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]urea

• ChemBase编号: 781379
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1CCCC1)CCNC(=O)Nc1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCC(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-10-9-17(16-7-3-2-4-8-16)15-18(19)23-21(26)22-12-11-20(25)24-13-5-6-14-24/h2-4,7-10,15H,5-6,11-14H2,1H3,(H2,22,23,26)
• InChIKey: JWCHMGVYJSNOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-phenylphenyl)-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]urea
• IUPAC传统名: 1-(2-methoxy-5-phenylphenyl)-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]urea
• 别名: N-(4-methoxybiphenyl-3-yl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.915571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3518436
• LogD (pH = 7.4): 2.3518312
• Log P: 2.3518438
• 摩尔折射率: 106.0344 cm^3
• 极化性: 41.333286 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: 2.92
• LOG S: -4.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6