methyl 2-[5-(1,2-dithiolan-3-yl)pentanamido]-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 226578
• 分子式: C14H20N2O3S3
• 平均质量: 360.5152
• 单一同位素质量: 360.06360551
• SMILES: c1(sc(nc1C)NC(=O)CCCCC1SSCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)CCCCC1SSCC1
• InChI: InChI=1S/C14H20N2O3S3/c1-9-12(13(18)19-2)21-14(15-9)16-11(17)6-4-3-5-10-7-8-20-22-10/h10H,3-8H2,1-2H3,(H,15,16,17)
• InChIKey: KZNSQZFKQXWMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[5-(1,2-dithiolan-3-yl)pentanamido]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: methyl 2-[5-(1,2-dithiolan-3-yl)pentanamido]-4-methyl-1,3-thiazole-5-carboxylate

登记号

• PubChem SID: 164282488
• PubChem CID: 71753740

理论计算性质

• Acid pKa: 10.618667
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1584074
• LogD (pH = 7.4): 3.1581614
• Log P: 3.1584105
• 摩尔折射率: 93.7313 cm^3
• 极化性: 35.763817 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds