6-ethoxy-3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 755794
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1CC(N2CCOCC2)C1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c1-2-25-17-3-4-18-14(10-17)9-15(19(23)20-18)11-21-12-16(13-21)22-5-7-24-8-6-22/h3-4,9-10,16H,2,5-8,11-13H2,1H3,(H,20,23)
• InChIKey: XEGFEPXXEIWGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6-ethoxy-3-[(3-morpholin-4-ylazetidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46034926
• LogD (pH = 7.4): 1.0677837
• Log P: 1.3081911
• 摩尔折射率: 99.1444 cm^3
• 极化性: 37.530163 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.29
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 5