1-[2-(4-methoxyphenyl)phenyl]-3-(5-oxo-1-propylpyrrolidin-3-yl)urea

• ChemBase编号: 779173
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1c(c2ccc(cc2)OC)cccc1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1ccccc1c1ccc(cc1)OC
• InChI: InChI=1S/C21H25N3O3/c1-3-12-24-14-16(13-20(24)25)22-21(26)23-19-7-5-4-6-18(19)15-8-10-17(27-2)11-9-15/h4-11,16H,3,12-14H2,1-2H3,(H2,22,23,26)
• InChIKey: KCCIZSCSZHHHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)phenyl]-3-(5-oxo-1-propylpyrrolidin-3-yl)urea
• IUPAC传统名: 1-[2-(4-methoxyphenyl)phenyl]-3-(5-oxo-1-propylpyrrolidin-3-yl)urea
• 别名: N-(4'-methoxybiphenyl-2-yl)-N'-(5-oxo-1-propylpyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.914476
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7136188
• LogD (pH = 7.4): 2.7136176
• Log P: 2.7136188
• 摩尔折射率: 105.4672 cm^3
• 极化性: 41.334187 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: 2.97
• LOG S: -4.42
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6