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

• ChemBase编号: 498708
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(nco1)C
• Canonical SMILES: CN(C(=O)c1ocnc1C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H15N3O2S/c1-11-14(21-10-17-11)16(20)19(2)8-13-9-22-15(18-13)12-6-4-3-5-7-12/h3-7,9-10H,8H2,1-2H3
• InChIKey: KOKXHUPIZGZVDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.753901
• LogD (pH = 7.4): 1.7540076
• Log P: 1.754009
• 摩尔折射率: 94.5086 cm^3
• 极化性: 32.255795 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.84
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4