6-ethoxy-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 795542
• 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)cc(cc2)OCC)CN(Cc1nonc1C)C
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN(Cc1nonc1C)C
• InChI: InChI=1S/C17H20N4O3/c1-4-23-14-5-6-15-12(8-14)7-13(17(22)18-15)9-21(3)10-16-11(2)19-24-20-16/h5-8H,4,9-10H2,1-3H3,(H,18,22)
• InChIKey: ODOFHJWBMUCJDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-ethoxy-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-1H-quinolin-2-one
• 别名: 6-ethoxy-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.06522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26768613
• LogD (pH = 7.4): 1.1114566
• Log P: 1.1459653
• 摩尔折射率: 93.4021 cm^3
• 极化性: 34.051914 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: 2.01
• LOG S: -3.31
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6