3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-6-ethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 550720
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H24N2O3/c1-4-22-16-5-6-17-14(8-16)7-15(18(21)19-17)11-20-9-12(2)23-13(3)10-20/h5-8,12-13H,4,9-11H2,1-3H3,(H,19,21)/t12-,13+
• InChIKey: ULLAXOBNKCNRIW-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-6-ethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-6-ethoxy-1H-quinolin-2-one
• 别名: 3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-6-ethoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.065206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6402679
• LogD (pH = 7.4): 2.0619252
• Log P: 2.2344544
• 摩尔折射率: 92.2617 cm^3
• 极化性: 34.88883 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.8
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4