N-(3,5-dimethylphenyl)-N'-[(1S,2S)-2-hydroxycyclohexyl]propanediamide

• ChemBase编号: 597920
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(CC(=O)Nc1cc(cc(c1)C)C)N[C@@H]1[C@@H](O)CCCC1
• Canonical SMILES: O=C(N[C@H]1CCCC[C@@H]1O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C17H24N2O3/c1-11-7-12(2)9-13(8-11)18-16(21)10-17(22)19-14-5-3-4-6-15(14)20/h7-9,14-15,20H,3-6,10H2,1-2H3,(H,18,21)(H,19,22)/t14-,15-/m0/s1
• InChIKey: KBKKOWYUVKFWPU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-N'-[(1S,2S)-2-hydroxycyclohexyl]propanediamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-N'-[(1S,2S)-2-hydroxycyclohexyl]propanediamide
• 别名: N-(3,5-dimethylphenyl)-N'-[(1S*,2S*)-2-hydroxycyclohexyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.134017
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2711277
• LogD (pH = 7.4): 2.271127
• Log P: 2.2711277
• 摩尔折射率: 86.4421 cm^3
• 极化性: 32.73546 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.37
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4