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

• ChemBase编号: 516883
• 分子式: C17H16ClN3O3
• 平均质量: 345.78024
• 单一同位素质量: 345.08801907
• SMILES: n1c(cc(o1)CN(C(=O)CCc1cc(no1)Cl)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H16ClN3O3/c1-21(17(22)8-7-13-10-16(18)20-23-13)11-14-9-15(19-24-14)12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3
• InChIKey: NTSDEBMNQWLBMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6909282
• LogD (pH = 7.4): 2.6909285
• Log P: 2.6909285
• 摩尔折射率: 91.6181 cm^3
• 极化性: 35.228996 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.72
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6