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

• ChemBase编号: 457318
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(Cc1nc(no1)C(C)C)C
• Canonical SMILES: CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)17-20-16(24-21-17)10-22(4)9-14-8-13-7-12(3)5-6-15(13)19-18(14)23/h5-8,11H,9-10H2,1-4H3,(H,19,23)
• InChIKey: RVEAKXUXBZHSPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.870928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6843293
• LogD (pH = 7.4): 3.4362385
• Log P: 3.462802
• 摩尔折射率: 96.5605 cm^3
• 极化性: 35.114937 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.96
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5