N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 365333
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H27N3O3/c1-12(2)16-9-15(20-24-16)18(23)19-14-8-17(22)21(11-14)10-13-6-4-3-5-7-13/h9,12-14H,3-8,10-11H2,1-2H3,(H,19,23)
• InChIKey: LALFCORHLDNHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.497568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2429452
• LogD (pH = 7.4): 2.2429423
• Log P: 2.2429454
• 摩尔折射率: 91.0942 cm^3
• 极化性: 34.651096 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.24
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5