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

• ChemBase编号: 490601
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(Cc1cc2cc(C)cc(c2[nH]c1=O)C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c1-13-7-14(2)19-16(8-13)9-17(21(27)24-19)11-26(3)12-18-23-20(25-28-18)15-5-4-6-22-10-15/h4-10H,11-12H2,1-3H3,(H,24,27)
• InChIKey: JVKWUEMRXCVNJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0258045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1679797
• LogD (pH = 7.4): 3.309618
• Log P: 3.38655
• 摩尔折射率: 121.0301 cm^3
• 极化性: 40.816723 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.19
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5