(1S,2R)-N2-butyl-N1-methyl-N1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,2-dicarboxamide

• ChemBase编号: 570239
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCCCC)CCCC1)N(Cc1nnc(o1)C)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C17H28N4O3/c1-4-5-10-18-16(22)13-8-6-7-9-14(13)17(23)21(3)11-15-20-19-12(2)24-15/h13-14H,4-11H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: UHEYEECVYWOYIM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N2-butyl-N1-methyl-N1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N2-butyl-N1-methyl-N1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N'-butyl-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-cyclohexanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.144159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3960865
• LogD (pH = 7.4): 0.39608702
• Log P: 0.39608702
• 摩尔折射率: 91.5998 cm^3
• 极化性: 34.723415 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.25
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7