5-methyl-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}-3-propyloxolan-2-one

• ChemBase编号: 183755
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(nc(sc1)Nc1ccc(cc1)C)C1(OC(=O)C(C1)CCC)C
• Canonical SMILES: CCCC1CC(OC1=O)(C)c1csc(n1)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H22N2O2S/c1-4-5-13-10-18(3,22-16(13)21)15-11-23-17(20-15)19-14-8-6-12(2)7-9-14/h6-9,11,13H,4-5,10H2,1-3H3,(H,19,20)
• InChIKey: DQCZCIOEXSBBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}-3-propyloxolan-2-one
• IUPAC传统名: 5-methyl-5-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}-3-propyloxolan-2-one

登记号

• PubChem SID: 164239665
• PubChem CID: 2871833

理论计算性质

• Acid pKa: 13.607242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.3284264
• LogD (pH = 7.4): 5.3287277
• Log P: 5.328732
• 摩尔折射率: 90.8427 cm^3
• 极化性: 35.361652 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds