N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 425415
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C16H17N3O2S/c1-2-10-9-22-15(18-10)8-17-14(20)7-13-11-5-3-4-6-12(11)16(21)19-13/h3-6,9,13H,2,7-8H2,1H3,(H,17,20)(H,19,21)
• InChIKey: DNYNCEVIYKQYIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.208656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2784991
• LogD (pH = 7.4): 1.2786223
• Log P: 1.2786244
• 摩尔折射率: 84.1272 cm^3
• 极化性: 32.005775 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.09
• LOG S: -2.43
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5