N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 533905
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(nc(sc1)C)C(=O)NC1CC(=O)N(C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C16H23N3O2S/c1-11-17-14(10-22-11)16(21)18-12-8-15(20)19(9-12)13-6-4-2-3-5-7-13/h10,12-13H,2-9H2,1H3,(H,18,21)
• InChIKey: NNPDRUSBDGZXAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7027538
• LogD (pH = 7.4): 1.7027569
• Log P: 1.7027569
• 摩尔折射率: 85.0262 cm^3
• 极化性: 32.77094 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.99
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3