4-[(benzyloxy)methyl]-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 469144
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)NCC1)c1cc2NC(=O)CC(c2cc1)COCc1ccccc1
• Canonical SMILES: O=C1CC(COCc2ccccc2)c2c(N1)cc(cc2)N1CCNC1=O
• InChI: InChI=1S/C20H21N3O3/c24-19-10-15(13-26-12-14-4-2-1-3-5-14)17-7-6-16(11-18(17)22-19)23-9-8-21-20(23)25/h1-7,11,15H,8-10,12-13H2,(H,21,25)(H,22,24)
• InChIKey: CRTNCOYNQQXKOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.53699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6328948
• LogD (pH = 7.4): 1.6328944
• Log P: 1.6328948
• 摩尔折射率: 99.5333 cm^3
• 极化性: 37.414284 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: 1.47
• LOG S: -3.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5