4-[4-(2-methylpropyl)phenyl]-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 370575
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)NCC1)c1cc2NC(=O)CC(c2cc1)c1ccc(cc1)CC(C)C
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccc(cc1)CC(C)C)N1CCNC1=O
• InChI: InChI=1S/C22H25N3O2/c1-14(2)11-15-3-5-16(6-4-15)19-13-21(26)24-20-12-17(7-8-18(19)20)25-10-9-23-22(25)27/h3-8,12,14,19H,9-11,13H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: JBPJIZNEVZGZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylpropyl)phenyl]-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-(2-methylpropyl)phenyl]-7-(2-oxoimidazolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(4-isobutylphenyl)-7-(2-oxoimidazolidin-1-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.500997
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4474018
• LogD (pH = 7.4): 3.4474015
• Log P: 3.4474018
• 摩尔折射率: 107.2046 cm^3
• 极化性: 40.322395 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.71
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4