N-[(dimethyl-1,3-thiazol-2-yl)methyl]-5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 474621
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCc1onc(c1)C(=O)NCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C19H21N3O3S/c1-11-5-6-12(2)17(7-11)24-10-15-8-16(22-25-15)19(23)20-9-18-21-13(3)14(4)26-18/h5-8H,9-10H2,1-4H3,(H,20,23)
• InChIKey: RDWQUWJUXGNMRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.944288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5446663
• LogD (pH = 7.4): 3.5452485
• Log P: 3.5452669
• 摩尔折射率: 100.9346 cm^3
• 极化性: 37.572117 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.39
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6