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

• ChemBase编号: 361525
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(N2CCOCC2)C1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H23N3O2/c1-13-2-3-14-9-15(18(22)19-17(14)8-13)10-20-11-16(12-20)21-4-6-23-7-5-21/h2-3,8-9,16H,4-7,10-12H2,1H3,(H,19,22)
• InChIKey: OZGNCNVKRYNKSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methyl-3-[(3-morpholin-4-ylazetidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25059554
• LogD (pH = 7.4): 1.3326768
• Log P: 1.6224757
• 摩尔折射率: 92.9738 cm^3
• 极化性: 34.93437 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.01
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3