3-[1-(methoxymethyl)cyclopentyl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 475507
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NC2(COC)CCCC2)cc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C18H25N3O3/c1-24-13-18(10-2-3-11-18)20-17(23)19-14-6-8-15(9-7-14)21-12-4-5-16(21)22/h6-9H,2-5,10-13H2,1H3,(H2,19,20,23)
• InChIKey: OSHLLFGANZEOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(methoxymethyl)cyclopentyl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[1-(methoxymethyl)cyclopentyl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[1-(methoxymethyl)cyclopentyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.656992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6613612
• LogD (pH = 7.4): 1.661361
• Log P: 1.6613612
• 摩尔折射率: 92.7149 cm^3
• 极化性: 35.20368 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.85
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5