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

• ChemBase编号: 644484
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C20H25N5O2/c1-13-8-14(2)19-16(9-13)10-17(20(26)22-19)11-24-4-6-25(7-5-24)12-18-21-15(3)27-23-18/h8-10H,4-7,11-12H2,1-3H3,(H,22,26)
• InChIKey: YZSNNNPNJHYDPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75022364
• LogD (pH = 7.4): 2.3252406
• Log P: 2.604319
• 摩尔折射率: 108.4504 cm^3
• 极化性: 39.52198 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.44
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4