2-{2-[3-(cyclopentylcarbamoyl)propanamido]ethyl}-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 691299
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: c1(nc(sc1)CCNC(=O)CCC(=O)NC1CCCC1)C(=O)O
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCc1scc(n1)C(=O)O
• InChI: InChI=1S/C15H21N3O4S/c19-12(5-6-13(20)17-10-3-1-2-4-10)16-8-7-14-18-11(9-23-14)15(21)22/h9-10H,1-8H2,(H,16,19)(H,17,20)(H,21,22)
• InChIKey: LSYXGKAVUCHHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(cyclopentylcarbamoyl)propanamido]ethyl}-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 2-{2-[3-(cyclopentylcarbamoyl)propanamido]ethyl}-1,3-thiazole-4-carboxylic acid
• 别名: 2-(2-{[4-(cyclopentylamino)-4-oxobutanoyl]amino}ethyl)-1,3-thiazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1775117
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7736299
• LogD (pH = 7.4): -2.9230738
• Log P: 0.5265641
• 摩尔折射率: 84.1196 cm^3
• 极化性: 32.54666 Å^3
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.56
• 极化表面积: 108.39 Å^2
• 可自由旋转的化学键: 8