7-(2-oxoimidazolidin-1-yl)-4-(6-phenoxypyridin-3-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 774688
• 分子式: C23H20N4O3
• 平均质量: 400.4299
• 单一同位素质量: 400.15354052
• SMILES: N1(C(=O)NCC1)c1cc2NC(=O)CC(c2cc1)c1cnc(Oc2ccccc2)cc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccc(nc1)Oc1ccccc1)N1CCNC1=O
• InChI: InChI=1S/C23H20N4O3/c28-21-13-19(15-6-9-22(25-14-15)30-17-4-2-1-3-5-17)18-8-7-16(12-20(18)26-21)27-11-10-24-23(27)29/h1-9,12,14,19H,10-11,13H2,(H,24,29)(H,26,28)
• InChIKey: LQVMKEAXXRWORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-oxoimidazolidin-1-yl)-4-(6-phenoxypyridin-3-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-(2-oxoimidazolidin-1-yl)-4-(6-phenoxypyridin-3-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-(2-oxoimidazolidin-1-yl)-4-(6-phenoxypyridin-3-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.500497
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6348321
• LogD (pH = 7.4): 2.634895
• Log P: 2.6348963
• 摩尔折射率: 112.8102 cm^3
• 极化性: 42.471004 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.82
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4