N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 405498
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(nc(sc1)CCC)C(=O)NC1CC(=O)N(C2Cc3c(C2)cccc3)C1
• Canonical SMILES: CCCc1scc(n1)C(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2S/c1-2-5-18-22-17(12-26-18)20(25)21-15-10-19(24)23(11-15)16-8-13-6-3-4-7-14(13)9-16/h3-4,6-7,12,15-16H,2,5,8-11H2,1H3,(H,21,25)
• InChIKey: VXWYBGUNQGATGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.709007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7168097
• LogD (pH = 7.4): 2.7168121
• Log P: 2.7168121
• 摩尔折射率: 100.9863 cm^3
• 极化性: 38.64481 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.9
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5