6-hydroxy-7-methoxy-4-[4-(pyrimidin-2-yloxy)phenyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 580364
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c12c(C(CC(=O)N1)c1ccc(Oc3ncccn3)cc1)cc(c(c2)OC)O
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1O)c1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C20H17N3O4/c1-26-18-11-16-15(9-17(18)24)14(10-19(25)23-16)12-3-5-13(6-4-12)27-20-21-7-2-8-22-20/h2-9,11,14,24H,10H2,1H3,(H,23,25)
• InChIKey: SBIILLTUACUVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-7-methoxy-4-[4-(pyrimidin-2-yloxy)phenyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-hydroxy-7-methoxy-4-[4-(pyrimidin-2-yloxy)phenyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-hydroxy-7-methoxy-4-[4-(pyrimidin-2-yloxy)phenyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.833915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.731747
• LogD (pH = 7.4): 2.7301826
• Log P: 2.7317681
• 摩尔折射率: 100.1247 cm^3
• 极化性: 37.593468 Å^3
• 极化表面积: 93.57 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: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.32
• 极化表面积: 93.57 Å^2
• 可自由旋转的化学键: 4