2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 737376
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(CC(=O)N(Cc2cc(no2)c2ccccc2)C)sc(nc1C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C18H19N3O2S/c1-12-17(24-13(2)19-12)10-18(22)21(3)11-15-9-16(20-23-15)14-7-5-4-6-8-14/h4-9H,10-11H2,1-3H3
• InChIKey: RYOFXNCREUFOGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3372855
• LogD (pH = 7.4): 2.3391423
• Log P: 2.3391662
• 摩尔折射率: 93.7022 cm^3
• 极化性: 36.717022 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: 1.58
• LOG S: -3.04
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5