4-[3-(pyridin-4-yl)azetidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 485758
• 分子式: C18H15N3O2
• 平均质量: 305.3306
• 单一同位素质量: 305.11642674
• SMILES: c1(C(=O)N2CC(C2)c2ccncc2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C18H15N3O2/c22-17-9-15(14-3-1-2-4-16(14)20-17)18(23)21-10-13(11-21)12-5-7-19-8-6-12/h1-9,13H,10-11H2,(H,20,22)
• InChIKey: YUYCWKHMQBNQII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8981992
• LogD (pH = 7.4): 1.0108268
• Log P: 1.012529
• 摩尔折射率: 88.1449 cm^3
• 极化性: 32.682983 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -0.47
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2