2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 706906
• 分子式: C22H21N3O2S
• 平均质量: 391.48604
• 单一同位素质量: 391.13544793
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCc1nccs1)Cc1ccccc1
• Canonical SMILES: O=C(CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCc1nccs1
• InChI: InChI=1S/C22H21N3O2S/c1-25-18-10-6-5-9-17(18)22(21(25)27,13-16-7-3-2-4-8-16)14-19(26)24-15-20-23-11-12-28-20/h2-12H,13-15H2,1H3,(H,24,26)
• InChIKey: LGOHVIBLIVIRFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.431913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6107862
• LogD (pH = 7.4): 2.6109793
• Log P: 2.6109822
• 摩尔折射率: 108.6056 cm^3
• 极化性: 41.854122 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.87
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6