1-cycloheptyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 568040
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(CC(C(=O)NCc2noc(c2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1noc(c1)C
• InChI: InChI=1S/C18H27N3O3/c1-13-10-15(20-24-13)11-19-18(23)14-8-9-17(22)21(12-14)16-6-4-2-3-5-7-16/h10,14,16H,2-9,11-12H2,1H3,(H,19,23)
• InChIKey: XULRGFJFDHSYNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[(5-methyl-3-isoxazolyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.849154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4979101
• LogD (pH = 7.4): 1.4979116
• Log P: 1.4979118
• 摩尔折射率: 90.8577 cm^3
• 极化性: 34.84964 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.39
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4