N,3,5-trimethyl-N-{[3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 580776
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(C(=O)N(Cc2nc(C3=CCCN(C3)C)no2)C)c(onc1C)C
• Canonical SMILES: CN1CCC=C(C1)c1noc(n1)CN(C(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C16H21N5O3/c1-10-14(11(2)23-18-10)16(22)21(4)9-13-17-15(19-24-13)12-6-5-7-20(3)8-12/h6H,5,7-9H2,1-4H3
• InChIKey: QYZOHFRHOFOYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-{[3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-{[3-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-oxazole-4-carboxamide
• 别名: N,3,5-trimethyl-N-{[3-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}isoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.66921854
• LogD (pH = 7.4): 0.7833083
• Log P: 0.9718102
• 摩尔折射率: 91.7413 cm^3
• 极化性: 32.828682 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: 0.0
• LOG S: -2.93
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 4