2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 574138
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(CC(=O)N(Cc2nc(sc2)c2ccccc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Cc1c(C)noc1C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-12-16(13(2)23-20-12)9-17(22)21(3)10-15-11-24-18(19-15)14-7-5-4-6-8-14/h4-8,11H,9-10H2,1-3H3
• InChIKey: LTZCHDPLUVZALF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4362333
• LogD (pH = 7.4): 2.4363866
• Log P: 2.4363885
• 摩尔折射率: 104.5648 cm^3
• 极化性: 36.056187 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.57
• LOG S: -3.88
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5