N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

• ChemBase编号: 402403
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1c(scc1CN(C(=O)Cc1onc(c1)C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)Cc1onc(c1)C
• InChI: InChI=1S/C17H17N3O2S/c1-12-8-15(22-19-12)9-16(21)20(2)10-14-11-23-17(18-14)13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3
• InChIKey: HYOYRCFFHXWHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(3-methyl-1,2-oxazol-5-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(3-methyl-5-isoxazolyl)-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): 2.1567156
• LogD (pH = 7.4): 2.156827
• Log P: 2.1568284
• 摩尔折射率: 99.2926 cm^3
• 极化性: 34.294937 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: 2.11
• LOG S: -3.39
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5