N3-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 711876
• 分子式: C15H25N5O4
• 平均质量: 339.3901
• 单一同位素质量: 339.19065431
• SMILES: C(=O)(N1CC(C(=O)NCc2nc(on2)CCOC)CCC1)N(C)C
• Canonical SMILES: COCCc1onc(n1)CNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C15H25N5O4/c1-19(2)15(22)20-7-4-5-11(10-20)14(21)16-9-12-17-13(24-18-12)6-8-23-3/h11H,4-10H2,1-3H3,(H,16,21)
• InChIKey: LLGNBOBXRZNVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 12.793221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47341266
• LogD (pH = 7.4): -0.4734141
• Log P: -0.47341248
• 摩尔折射率: 88.0091 cm^3
• 极化性: 32.96355 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.27
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6