(1S,2R)-N1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase编号: 759261
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(noc1CC(C)C)CNC(=O)[C@@H]1[C@H](C(=O)NCC=C)CCCC1
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-9-19-17(23)13-7-5-6-8-14(13)18(24)20-11-15-21-16(25-22-15)10-12(2)3/h4,12-14H,1,5-11H2,2-3H3,(H,19,23)(H,20,24)/t13-,14+/m1/s1
• InChIKey: SYUKAGYUXVSMTF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• 别名: (1R*,2S*)-N-allyl-N'-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]cyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.008073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.271758
• LogD (pH = 7.4): 2.2717574
• Log P: 2.2717583
• 摩尔折射率: 95.6429 cm^3
• 极化性: 36.308796 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.21
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 8