4-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)-2,6-dimethylquinoline

• ChemBase编号: 446610
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C21H24N4O4/c1-13-4-5-18-16(8-13)17(9-14(2)22-18)21(26)25-6-7-28-15(11-25)10-20-23-19(12-27-3)24-29-20/h4-5,8-9,15H,6-7,10-12H2,1-3H3
• InChIKey: WJVLDMCJMVRWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)-2,6-dimethylquinoline
• IUPAC传统名: 4-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)-2,6-dimethylquinoline
• 别名: 4-[(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-morpholinyl)carbonyl]-2,6-dimethylquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0257456
• LogD (pH = 7.4): 2.030726
• Log P: 2.0307896
• 摩尔折射率: 107.5614 cm^3
• 极化性: 41.567844 Å^3
• 极化表面积: 90.58 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: 7
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.52
• 极化表面积: 90.58 Å^2
• 可自由旋转的化学键: 5