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

• ChemBase编号: 774104
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(C(=O)N2CC(C2)c2cnccc2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C19H17N3O2/c1-21-17-7-3-2-6-15(17)16(9-18(21)23)19(24)22-11-14(12-22)13-5-4-8-20-10-13/h2-10,14H,11-12H2,1H3
• InChIKey: RISLWQSFGJUPFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79197246
• LogD (pH = 7.4): 0.87539095
• Log P: 0.876595
• 摩尔折射率: 91.2608 cm^3
• 极化性: 34.523315 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 0.69
• LOG S: -0.82
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2