3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 335938
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1cc2ccc(cc2[nH]c1=O)OC)C
• InChI: InChI=1S/C17H20N4O3/c1-4-16-19-15(20-24-16)10-21(2)9-12-7-11-5-6-13(23-3)8-14(11)18-17(12)22/h5-8H,4,9-10H2,1-3H3,(H,18,22)
• InChIKey: LUVVKLMWRXNMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9274724
• LogD (pH = 7.4): 2.2247705
• Log P: 2.2302494
• 摩尔折射率: 93.408 cm^3
• 极化性: 34.047974 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.53
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6