2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 620175
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C1(C(=O)Nc2c1c(cc(c2)C)C)CC(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)CC1C(=O)Nc2c1c(C)cc(c2)C)Cc1nccs1
• InChI: InChI=1S/C19H23N3O3S/c1-12-8-13(2)18-14(19(24)21-15(18)9-12)10-17(23)22(5-6-25-3)11-16-20-4-7-26-16/h4,7-9,14H,5-6,10-11H2,1-3H3,(H,21,24)
• InChIKey: XPDIXTVYLGJEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.824898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8158789
• LogD (pH = 7.4): 1.8160684
• Log P: 1.8160725
• 摩尔折射率: 102.3153 cm^3
• 极化性: 38.362186 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.39
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7