N-(dimethyl-1,2-oxazol-4-yl)-4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 474596
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Nc2c(onc2C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C15H22N6O3/c1-4-21-13(17-18-15(21)23)11-5-7-20(8-6-11)14(22)16-12-9(2)19-24-10(12)3/h11H,4-8H2,1-3H3,(H,16,22)(H,18,23)
• InChIKey: SFWVMYLHZQCPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.299818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33730128
• LogD (pH = 7.4): 0.33681047
• Log P: 0.33732164
• 摩尔折射率: 89.1234 cm^3
• 极化性: 32.341778 Å^3
• 极化表面积: 103.07 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: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.56
• 极化表面积: 109.05 Å^2
• 可自由旋转的化学键: 3