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

• ChemBase编号: 613452
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2c(=O)n(c3c(c2)cccc3)C)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCN(CC1)Cc1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)18-21-20(22-27-18)25-10-8-24(9-11-25)13-16-12-15-6-4-5-7-17(15)23(3)19(16)26/h4-7,12,14H,8-11,13H2,1-3H3
• InChIKey: TVYQGWBFFCOJJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2970151
• LogD (pH = 7.4): 2.617776
• Log P: 2.7463727
• 摩尔折射率: 107.0065 cm^3
• 极化性: 39.28594 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.47
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4