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

• ChemBase编号: 845286
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OCC)CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN([C@H]1COC[C@@H]1O)CC
• InChI: InChI=1S/C18H24N2O4/c1-3-20(16-10-23-11-17(16)21)9-13-7-12-8-14(24-4-2)5-6-15(12)19-18(13)22/h5-8,16-17,21H,3-4,9-11H2,1-2H3,(H,19,22)/t16-,17-/m0/s1
• InChIKey: JDRQAFJQQOOKGZ-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.574416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2668265
• LogD (pH = 7.4): 0.49580172
• Log P: 1.1875446
• 摩尔折射率: 93.8054 cm^3
• 极化性: 35.519207 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.08
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 6