N-(dimethyl-1,2-oxazol-4-yl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 386383
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)Nc2c(onc2C)C)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C16H23N5O4/c1-10-14(11(2)24-19-10)18-16(22)21-8-5-4-6-12(21)15-17-13(20-25-15)7-9-23-3/h12H,4-9H2,1-3H3,(H,18,22)
• InChIKey: LMSJHEFHQYIEMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.677874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4803358
• LogD (pH = 7.4): 1.4801314
• Log P: 1.4803525
• 摩尔折射率: 92.7945 cm^3
• 极化性: 33.496677 Å^3
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.9
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 5