2-(2,3-dihydro-1H-inden-1-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 573767
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: C(=O)(N(Cc1nccs1)CCO)CC1c2c(CC1)cccc2
• Canonical SMILES: OCCN(C(=O)CC1CCc2c1cccc2)Cc1nccs1
• InChI: InChI=1S/C17H20N2O2S/c20-9-8-19(12-16-18-7-10-22-16)17(21)11-14-6-5-13-3-1-2-4-15(13)14/h1-4,7,10,14,20H,5-6,8-9,11-12H2
• InChIKey: WFKKSDJDWSFBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-(2-hydroxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7988235
• LogD (pH = 7.4): 1.7990148
• Log P: 1.7990172
• 摩尔折射率: 86.8101 cm^3
• 极化性: 33.458286 Å^3
• 极化表面积: 53.43 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: 1.66
• LOG S: -2.92
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6