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

• ChemBase编号: 443755
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C20H24N4O2/c1-13-3-4-16-11-17(20(25)22-18(16)9-13)12-24-7-5-15(6-8-24)10-19-21-14(2)26-23-19/h3-4,9,11,15H,5-8,10,12H2,1-2H3,(H,22,25)
• InChIKey: CIYLOLCNZLLCHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0682836
• LogD (pH = 7.4): 1.8441
• Log P: 3.0025008
• 摩尔折射率: 104.2315 cm^3
• 极化性: 37.99283 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.51
• LOG S: -3.91
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4