N-(2-hydroxyethyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(1,3-thiazol-2-ylmethyl)butanamide

• ChemBase编号: 454958
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N(Cc1nccs1)CCO)CC
• Canonical SMILES: OCCN(C(=O)C(N1Cc2c(C1=O)cccc2)CC)Cc1nccs1
• InChI: InChI=1S/C18H21N3O3S/c1-2-15(21-11-13-5-3-4-6-14(13)17(21)23)18(24)20(8-9-22)12-16-19-7-10-25-16/h3-7,10,15,22H,2,8-9,11-12H2,1H3
• InChIKey: DXOAUTXNHDXUAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.082483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9982817
• LogD (pH = 7.4): 0.99847287
• Log P: 0.9984754
• 摩尔折射率: 95.6428 cm^3
• 极化性: 36.407402 Å^3
• 极化表面积: 73.74 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: 1.65
• LOG S: -3.23
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7