N-(2-hydroxyethyl)-3-(4-methyl-1,3-thiazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide

• ChemBase编号: 664854
• 分子式: C13H17N3O2S2
• 平均质量: 311.42298
• 单一同位素质量: 311.0762188
• SMILES: n1c(c(sc1)CCC(=O)N(Cc1nccs1)CCO)C
• Canonical SMILES: OCCN(C(=O)CCc1scnc1C)Cc1nccs1
• InChI: InChI=1S/C13H17N3O2S2/c1-10-11(20-9-15-10)2-3-13(18)16(5-6-17)8-12-14-4-7-19-12/h4,7,9,17H,2-3,5-6,8H2,1H3
• InChIKey: RLYBCCRVLCKYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(4-methyl-1,3-thiazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-(4-methyl-1,3-thiazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• 别名: N-(2-hydroxyethyl)-3-(4-methyl-1,3-thiazol-5-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38437808
• LogD (pH = 7.4): 0.38489836
• Log P: 0.38490498
• 摩尔折射率: 78.7605 cm^3
• 极化性: 30.207392 Å^3
• 极化表面积: 66.32 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: 1.17
• LOG S: -2.47
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7