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

• ChemBase编号: 762888
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC(C1)c1cnccc1
• Canonical SMILES: O=c1c(CN2CC(C2)c2cccnc2)cc2c(n1C)cccc2
• InChI: InChI=1S/C19H19N3O/c1-21-18-7-3-2-5-14(18)9-16(19(21)23)11-22-12-17(13-22)15-6-4-8-20-10-15/h2-10,17H,11-13H2,1H3
• InChIKey: BDICNRWOUHQDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}quinolin-2-one
• 别名: 1-methyl-3-{[3-(3-pyridinyl)-1-azetidinyl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.87962687
• LogD (pH = 7.4): 0.8916221
• Log P: 1.5686241
• 摩尔折射率: 91.5046 cm^3
• 极化性: 34.783173 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.03
• LOG S: -1.86
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3