3-(2-methylpropyl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 747554
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: c1(C(=O)NC2(CN3CCCC3)CCCCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC1(CCCCC1)CN1CCCC1)C
• InChI: InChI=1S/C19H31N3O2/c1-15(2)12-16-13-17(24-21-16)18(23)20-19(8-4-3-5-9-19)14-22-10-6-7-11-22/h13,15H,3-12,14H2,1-2H3,(H,20,23)
• InChIKey: KZCJBCOHSLXYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[1-(1-pyrrolidinylmethyl)cyclohexyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.713286
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09027982
• LogD (pH = 7.4): 1.5568253
• Log P: 3.0430837
• 摩尔折射率: 96.1845 cm^3
• 极化性: 36.76829 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.14
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6