6-methyl-4-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 521341
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(C(=O)N2CC(C2)Oc2c(C)cccc2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C21H20N2O3/c1-13-7-8-18-16(9-13)17(10-20(24)22-18)21(25)23-11-15(12-23)26-19-6-4-3-5-14(19)2/h3-10,15H,11-12H2,1-2H3,(H,22,24)
• InChIKey: MHSOCOOSWXCYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-4-[3-(2-methylphenoxy)azetidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-methyl-4-{[3-(2-methylphenoxy)-1-azetidinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.629187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2877734
• LogD (pH = 7.4): 3.2877734
• Log P: 3.2877736
• 摩尔折射率: 101.2298 cm^3
• 极化性: 37.789925 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3