1-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 400122
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(CC(=O)N2CC(Cc3nc(on3)CC)OCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)C(=O)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C20H24N4O4/c1-2-18-21-17(22-28-18)11-15-12-23(9-10-27-15)20(26)13-24-16-6-4-3-5-14(16)7-8-19(24)25/h3-6,15H,2,7-13H2,1H3
• InChIKey: CJUWEABLRYXJJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-3,4-dihydroquinolin-2-one
• 别名: 1-(2-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-2-oxoethyl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.236195
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.438069
• LogD (pH = 7.4): 1.438069
• Log P: 1.438069
• 摩尔折射率: 102.2531 cm^3
• 极化性: 38.756413 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.4
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5