N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 564848
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC2CCCCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NC1CC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-3-15-17(12(2)24-20-15)18(23)19-14-9-16(22)21(11-14)10-13-7-5-4-6-8-13/h13-14H,3-11H2,1-2H3,(H,19,23)
• InChIKey: NNCDGPWBPYOHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-3-ethyl-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.413842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8014988
• LogD (pH = 7.4): 1.8015054
• Log P: 1.8015059
• 摩尔折射率: 91.689 cm^3
• 极化性: 34.571148 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: 2.93
• LOG S: -3.55
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4