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

• ChemBase编号: 715309
• 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)CCC)C
• Canonical SMILES: CCCc1onc(n1)CN(Cc1cc2ccc(cc2[nH]c1=O)C)C
• InChI: InChI=1S/C18H22N4O2/c1-4-5-17-20-16(21-24-17)11-22(3)10-14-9-13-7-6-12(2)8-15(13)19-18(14)23/h6-9H,4-5,10-11H2,1-3H3,(H,19,23)
• InChIKey: BROODWDXIYLEIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.046381
• LogD (pH = 7.4): 3.3409703
• Log P: 3.3463795
• 摩尔折射率: 96.587 cm^3
• 极化性: 35.115604 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.12
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6