3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 444921
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C21H22N2O2/c1-14-6-7-19-16(10-14)11-17(21(24)22-19)13-23-9-8-20(23)15-4-3-5-18(12-15)25-2/h3-7,10-12,20H,8-9,13H2,1-2H3,(H,22,24)
• InChIKey: DRYZTOPCSNVWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-6-methyl-1H-quinolin-2-one
• 别名: 3-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.87077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2628154
• LogD (pH = 7.4): 2.9696052
• Log P: 3.4490933
• 摩尔折射率: 101.8214 cm^3
• 极化性: 38.198883 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.52
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4