1-(5-tert-butyl-2-methoxyphenyl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]urea

• ChemBase编号: 654685
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1cc(C(C)(C)C)ccc1OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC1CC(=O)N(C1)C1CCCC1)C(C)(C)C
• InChI: InChI=1S/C22H33N3O3/c1-22(2,3)16-9-10-19(28-4)18(12-16)24-21(27)23-13-15-11-20(26)25(14-15)17-7-5-6-8-17/h9-10,12,15,17H,5-8,11,13-14H2,1-4H3,(H2,23,24,27)
• InChIKey: NJEGWFFBCAKVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-2-methoxyphenyl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]urea
• IUPAC传统名: 1-(5-tert-butyl-2-methoxyphenyl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]urea
• 别名: N-(5-tert-butyl-2-methoxyphenyl)-N'-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.984572
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.975668
• LogD (pH = 7.4): 2.9756577
• Log P: 2.9756684
• 摩尔折射率: 111.2315 cm^3
• 极化性: 42.477314 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: 3.59
• LOG S: -5.09
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6