4-(4-butoxyphenyl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 329701
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)NCC1)c1cc2NC(=O)CC(c2cc1)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)C1CC(=O)Nc2c1ccc(c2)N1CCNC1=O
• InChI: InChI=1S/C22H25N3O3/c1-2-3-12-28-17-7-4-15(5-8-17)19-14-21(26)24-20-13-16(6-9-18(19)20)25-11-10-23-22(25)27/h4-9,13,19H,2-3,10-12,14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: NXCDJGOAMNCOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-butoxyphenyl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(4-butoxyphenyl)-7-(2-oxoimidazolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(4-butoxyphenyl)-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: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9240518
• LogD (pH = 7.4): 2.9240513
• Log P: 2.9240518
• 摩尔折射率: 108.7496 cm^3
• 极化性: 41.078594 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: 2.9
• LOG S: -4.44
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6