(1S,2R)-N2-butyl-N1-methyl-N1-(1,2-oxazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide

• ChemBase编号: 509942
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCCCC)CCCC1)N(Cc1oncc1)C
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C17H27N3O3/c1-3-4-10-18-16(21)14-7-5-6-8-15(14)17(22)20(2)12-13-9-11-19-23-13/h9,11,14-15H,3-8,10,12H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
• InChIKey: QOHDKDIFNFDPID-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N2-butyl-N1-methyl-N1-(1,2-oxazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N2-butyl-N1-methyl-N1-(1,2-oxazol-5-ylmethyl)cyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N'-butyl-N-(5-isoxazolylmethyl)-N-methyl-1,2-cyclohexanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.327093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5029619
• LogD (pH = 7.4): 1.5029626
• Log P: 1.5029626
• 摩尔折射率: 88.226 cm^3
• 极化性: 33.80902 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.09
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7