3-({[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 724522
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN(Cc1nc(on1)C1CC1)C
• Canonical SMILES: CN(Cc1cc2cc(C)cc(c2[nH]c1=O)C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H22N4O2/c1-11-6-12(2)17-14(7-11)8-15(18(24)21-17)9-23(3)10-16-20-19(25-22-16)13-4-5-13/h6-8,13H,4-5,9-10H2,1-3H3,(H,21,24)
• InChIKey: FTMMKVBXPGIKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-{[[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.199025
• LogD (pH = 7.4): 3.4869342
• Log P: 3.4921746
• 摩尔折射率: 99.7995 cm^3
• 极化性: 36.15401 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: 2.35
• LOG S: -3.67
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5