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

• ChemBase编号: 605458
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H17N3O2S/c1-3-14-15(18-11-22-14)17(21)20(2)9-13-10-23-16(19-13)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3
• InChIKey: PGFKQWHGNBOWIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.810464
• LogD (pH = 7.4): 2.8105702
• Log P: 2.8105717
• 摩尔折射率: 99.3413 cm^3
• 极化性: 34.092503 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: 2.13
• LOG S: -3.41
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5