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

• ChemBase编号: 348270
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1c(cc(o1)C)CNC(=O)[C@@H]1[C@H](C(=O)NCCCC)CCCC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C17H27N3O3/c1-3-4-9-18-16(21)14-7-5-6-8-15(14)17(22)19-11-13-10-12(2)23-20-13/h10,14-15H,3-9,11H2,1-2H3,(H,18,21)(H,19,22)/t14-,15+/m1/s1
• InChIKey: BQVDBWDLMQLANR-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.887945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6403171
• LogD (pH = 7.4): 1.6403185
• Log P: 1.6403186
• 摩尔折射率: 88.0793 cm^3
• 极化性: 33.733818 Å^3
• 极化表面积: 84.23 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: 2
• Log P: 0.82
• LOG S: -2.24
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7