3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[2-(4-methoxyphenyl)phenyl]urea

• ChemBase编号: 839915
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1c(c2ccc(cc2)OC)cccc1)C1CC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C22H25N3O3/c1-28-18-10-6-16(7-11-18)19-4-2-3-5-20(19)24-22(27)23-13-15-12-21(26)25(14-15)17-8-9-17/h2-7,10-11,15,17H,8-9,12-14H2,1H3,(H2,23,24,27)
• InChIKey: KFIXOYCHJNOYDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.943793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1887
• LogD (pH = 7.4): 2.188699
• Log P: 2.1887002
• 摩尔折射率: 108.4998 cm^3
• 极化性: 42.445953 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: 2.45
• LOG S: -4.06
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6