5-(2,6-dimethylphenoxymethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 345673
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(noc(c1)COc1c(cccc1C)C)C(=O)NCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CNC(=O)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C18H19N3O3S/c1-11-5-4-6-12(2)17(11)23-9-14-7-15(21-24-14)18(22)19-8-16-20-13(3)10-25-16/h4-7,10H,8-9H2,1-3H3,(H,19,22)
• InChIKey: NDBGCVOZHDJQAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethylphenoxymethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-dimethylphenoxymethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-dimethylphenoxy)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.918859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.899258
• LogD (pH = 7.4): 2.8993926
• Log P: 2.8994062
• 摩尔折射率: 95.8783 cm^3
• 极化性: 35.818626 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: 3.14
• LOG S: -5.61
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6