N-[2-(3-chlorophenyl)ethyl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 518608
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1noc(c1)C)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C17H17ClN4O3/c1-11-9-14(22-25-11)17-21-20-16(24-17)6-5-15(23)19-8-7-12-3-2-4-13(18)10-12/h2-4,9-10H,5-8H2,1H3,(H,19,23)
• InChIKey: PPLCIOLEEVKYRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2778635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9112527
• LogD (pH = 7.4): 1.9112527
• Log P: 1.9112527
• 摩尔折射率: 104.5302 cm^3
• 极化性: 35.436558 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -4.98
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7