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

• ChemBase编号: 817568
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CC2CCCCC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)NC1CN(C(=O)C1)CC1CCCCC1
• InChI: InChI=1S/C16H23N3O3/c1-11-15(17-10-22-11)16(21)18-13-7-14(20)19(9-13)8-12-5-3-2-4-6-12/h10,12-13H,2-9H2,1H3,(H,18,21)
• InChIKey: KAOURIPPAZMQPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93279606
• LogD (pH = 7.4): 0.9327961
• Log P: 0.9327962
• 摩尔折射率: 81.366 cm^3
• 极化性: 30.98566 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: 2.46
• LOG S: -2.52
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4