2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 554585
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1c2c(C(C1=O)CC(=O)N(Cc1nccs1)CCO)c(ccc2C)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)Nc2c1c(C)ccc2C)Cc1nccs1
• InChI: InChI=1S/C18H21N3O3S/c1-11-3-4-12(2)17-16(11)13(18(24)20-17)9-15(23)21(6-7-22)10-14-19-5-8-25-14/h3-5,8,13,22H,6-7,9-10H2,1-2H3,(H,20,24)
• InChIKey: LGVSYHOMZFQZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.87274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1727524
• LogD (pH = 7.4): 1.1729422
• Log P: 1.172946
• 摩尔折射率: 97.5641 cm^3
• 极化性: 36.458782 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.76
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6