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

• ChemBase编号: 404261
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1c(occ1CNC(=O)CCc1c(ncs1)C)c1ccccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N3O2S/c1-12-15(23-11-19-12)7-8-16(21)18-9-14-10-22-17(20-14)13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3,(H,18,21)
• InChIKey: KJPMEAFPFRYVSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.167171
• LogD (pH = 7.4): 2.167501
• Log P: 2.1675053
• 摩尔折射率: 98.3249 cm^3
• 极化性: 34.28975 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 1.69
• LOG S: -3.03
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6