1-[3-(cyclopentyloxy)phenyl]-3-(5-oxo-1-propylpyrrolidin-3-yl)urea

• ChemBase编号: 656920
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1cc(OC2CCCC2)ccc1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-2-10-22-13-15(12-18(22)23)21-19(24)20-14-6-5-9-17(11-14)25-16-7-3-4-8-16/h5-6,9,11,15-16H,2-4,7-8,10,12-13H2,1H3,(H2,20,21,24)
• InChIKey: RWTINELFKDINGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.125863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4210954
• LogD (pH = 7.4): 2.4210947
• Log P: 2.4210954
• 摩尔折射率: 96.7442 cm^3
• 极化性: 37.03879 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: 3.11
• LOG S: -4.38
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6