N-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 532707
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(nc(sc1)C)C(=O)NCC(COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: OC(COc1ccc(cc1)C(C)(C)C)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C18H24N2O3S/c1-12-20-16(11-24-12)17(22)19-9-14(21)10-23-15-7-5-13(6-8-15)18(2,3)4/h5-8,11,14,21H,9-10H2,1-4H3,(H,19,22)
• InChIKey: ZNOFQLXCHNKZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.959143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7740378
• LogD (pH = 7.4): 2.7740407
• Log P: 2.774041
• 摩尔折射率: 94.4908 cm^3
• 极化性: 36.434906 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.37
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7