3-[(3S)-3-ethylmorpholine-4-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one

• ChemBase编号: 694260
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)N2[C@H](COCC2)CC)c(=O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1c[nH]c2c(c1=O)cc(cc2)OC
• InChI: InChI=1S/C17H20N2O4/c1-3-11-10-23-7-6-19(11)17(21)14-9-18-15-5-4-12(22-2)8-13(15)16(14)20/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,18,20)/t11-/m0/s1
• InChIKey: LAWLOOZMFSZKKN-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S)-3-ethylmorpholine-4-carbonyl]-6-methoxy-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[(3S)-3-ethylmorpholine-4-carbonyl]-6-methoxy-1H-quinolin-4-one
• 别名: 3-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}-6-methoxyquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.743759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7381384
• LogD (pH = 7.4): 1.5878726
• Log P: 1.7405083
• 摩尔折射率: 87.1891 cm^3
• 极化性: 32.678505 Å^3
• 极化表面积: 67.87 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: 2.28
• LOG S: -3.45
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 3