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

• ChemBase编号: 530222
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(cc(no1)C(C)C)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C17H17N3O2S/c1-11(2)13-8-14(22-20-13)17(21)18-9-15-16(19-10-23-15)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,18,21)
• InChIKey: JPZVEMNBOFTKKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2524185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2557504
• LogD (pH = 7.4): 3.2557275
• Log P: 3.255782
• 摩尔折射率: 89.5148 cm^3
• 极化性: 34.754803 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 2.87
• LOG S: -4.04
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5