N-(2-hydroxyethyl)-2-(pyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 440118
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(C(=O)N(Cc2nccs2)CCO)c(N2CCCC2)cccc1
• Canonical SMILES: OCCN(C(=O)c1ccccc1N1CCCC1)Cc1nccs1
• InChI: InChI=1S/C17H21N3O2S/c21-11-10-20(13-16-18-7-12-23-16)17(22)14-5-1-2-6-15(14)19-8-3-4-9-19/h1-2,5-7,12,21H,3-4,8-11,13H2
• InChIKey: BDYAXKFDXYHEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2-(pyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: N-(2-hydroxyethyl)-2-(pyrrolidin-1-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: N-(2-hydroxyethyl)-2-pyrrolidin-1-yl-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5507469
• LogD (pH = 7.4): 1.5514015
• Log P: 1.55141
• 摩尔折射率: 92.3397 cm^3
• 极化性: 34.47304 Å^3
• 极化表面积: 56.67 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: 1.79
• LOG S: -3.15
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6