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

• ChemBase编号: 488202
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: c1(c(nc(s1)C)C)C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C17H25N3O2S/c1-11-16(23-12(2)18-11)17(22)19-14-8-15(21)20(10-14)9-13-6-4-3-5-7-13/h13-14H,3-10H2,1-2H3,(H,19,22)
• InChIKey: HQFNPFCRSUAITI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.040979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4510669
• LogD (pH = 7.4): 1.451159
• Log P: 1.4511602
• 摩尔折射率: 89.9036 cm^3
• 极化性: 34.52661 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.87
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4