2,3-dimethyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}quinoxaline

• ChemBase编号: 655984
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1C)CC1CCN(C(=O)c2cc3nc(c(nc3cc2)C)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-13(2)22-18-11-16(4-5-17(18)21-12)20(26)25-8-6-15(7-9-25)10-19-23-14(3)27-24-19/h4-5,11,15H,6-10H2,1-3H3
• InChIKey: VSCMTBYIYAWIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}quinoxaline
• 别名: 2,3-dimethyl-6-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8809812
• LogD (pH = 7.4): 1.8810565
• Log P: 1.8810575
• 摩尔折射率: 101.5577 cm^3
• 极化性: 39.125206 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.55
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3