3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 323844
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(C2CN(Cc3c(=O)[nH]c4c(c3)cc(c(c4)OC)OC)C2)nc(cc1C)C
• Canonical SMILES: COc1cc2cc(CN3CC(C3)n3nc(cc3C)C)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C20H24N4O3/c1-12-5-13(2)24(22-12)16-10-23(11-16)9-15-6-14-7-18(26-3)19(27-4)8-17(14)21-20(15)25/h5-8,16H,9-11H2,1-4H3,(H,21,25)
• InChIKey: FEYKAWPYBQOXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-6,7-dimethoxy-1H-quinolin-2-one
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-6,7-dimethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.651168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47778636
• LogD (pH = 7.4): 1.4980452
• Log P: 1.5540802
• 摩尔折射率: 116.499 cm^3
• 极化性: 39.205936 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.11
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5