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

• ChemBase编号: 700450
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-14-8-9-18-16(10-14)11-17(20(26)22-18)12-25(2)13-19-23-24-21(27-19)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H,22,26)
• InChIKey: PXHSNNOFWHDZEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4332302
• LogD (pH = 7.4): 2.6435423
• Log P: 2.7379391
• 摩尔折射率: 118.1458 cm^3
• 极化性: 39.94848 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.14
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5