3,5-dichloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 472323
• 分子式: C14H13Cl2N3O3
• 平均质量: 342.17732
• 单一同位素质量: 341.03339665
• SMILES: n1nc(oc1CNC(=O)c1cc(c(c(c1)Cl)OCC=C)Cl)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C14H13Cl2N3O3/c1-3-4-21-13-10(15)5-9(6-11(13)16)14(20)17-7-12-19-18-8(2)22-12/h3,5-6H,1,4,7H2,2H3,(H,17,20)
• InChIKey: UHPMFJYDPPBRFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: 3,5-dichloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(prop-2-en-1-yloxy)benzamide
• 别名: 4-(allyloxy)-3,5-dichloro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.903944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.731374
• LogD (pH = 7.4): 1.731374
• Log P: 1.7313741
• 摩尔折射率: 84.5745 cm^3
• 极化性: 31.381525 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 1.53
• LOG S: -3.0
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6