2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 748131
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1nc(sc1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(Cc1csc(n1)C)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H21N3O2S/c1-14-22-18(13-27-14)9-20(25)23-17-10-21(26)24(12-17)11-16-7-4-6-15-5-2-3-8-19(15)16/h2-8,13,17H,9-12H2,1H3,(H,23,25)
• InChIKey: XBVDHIBUCHJEJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.229529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1516752
• LogD (pH = 7.4): 2.1530159
• Log P: 2.153033
• 摩尔折射率: 104.5252 cm^3
• 极化性: 41.528015 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: 2.96
• LOG S: -4.24
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5