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

• ChemBase编号: 833159
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(noc(c1)CCC)C(=O)N(Cc1nc(cs1)c1ccccc1)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H19N3O2S/c1-3-7-14-10-15(20-23-14)18(22)21(2)11-17-19-16(12-24-17)13-8-5-4-6-9-13/h4-6,8-10,12H,3,7,11H2,1-2H3
• InChIKey: CGLWDVGVNSEIBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.677776
• LogD (pH = 7.4): 3.6777942
• Log P: 3.6777945
• 摩尔折射率: 94.1867 cm^3
• 极化性: 36.59772 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.91
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6