N,4-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 667803
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: c1(C(=O)N(CC(c2cc(O)ccc2)O)CC)c(nc(s1)C)CC
• Canonical SMILES: CCN(C(=O)c1sc(nc1CC)C)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C17H22N2O3S/c1-4-14-16(23-11(3)18-14)17(22)19(5-2)10-15(21)12-7-6-8-13(20)9-12/h6-9,15,20-21H,4-5,10H2,1-3H3
• InChIKey: UFOWLTPMYGFMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,4-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-methyl-1,3-thiazole-5-carboxamide
• 别名: N,4-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 极化性: 34.524284 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.361598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.164686
• LogD (pH = 7.4): 2.1601305
• Log P: 2.164822
• 摩尔折射率: 90.886 cm^3

Provided by Chembridge

• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.19