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

• ChemBase编号: 421803
• 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(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C18H27N3O3/c1-2-6-16-15(10-19-24-16)18(23)20-14-9-17(22)21(12-14)11-13-7-4-3-5-8-13/h10,13-14H,2-9,11-12H2,1H3,(H,20,23)
• InChIKey: XDHGDOLMSOTKKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-propyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-5-propylisoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.296398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9366904
• LogD (pH = 7.4): 1.9366904
• Log P: 1.9366909
• 摩尔折射率: 91.5956 cm^3
• 极化性: 34.64803 Å^3
• 极化表面积: 75.44 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: 2.28
• LOG S: -3.58
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6