N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 595318
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)CN(C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C17H20N2O3S/c1-10(2)16-18-11(3)15(23-16)17(22)19(4)9-14(21)12-5-7-13(20)8-6-12/h5-8,10,20H,9H2,1-4H3
• InChIKey: KVROUUWHYLHIQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.7292075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4864924
• LogD (pH = 7.4): 2.3235395
• Log P: 2.4890845
• 摩尔折射率: 90.0385 cm^3
• 极化性: 33.966522 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.66
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5