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

• ChemBase编号: 375755
• 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)ccc(c2)C)CN(Cc1nc(on1)C)C(C)C
• Canonical SMILES: Cc1onc(n1)CN(C(C)C)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)22(10-17-19-13(4)24-21-17)9-15-8-14-6-5-12(3)7-16(14)20-18(15)23/h5-8,11H,9-10H2,1-4H3,(H,20,23)
• InChIKey: VACVWSKIZWTIGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

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

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.559289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.405203
• LogD (pH = 7.4): 3.0198216
• Log P: 3.0374491
• 摩尔折射率: 96.5265 cm^3
• 极化性: 35.115894 Å^3
• 极化表面积: 71.26 Å^2