N'-(5-chloro-2-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanediamide

• ChemBase编号: 538382
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: n1c(oc(n1)CNC(=O)CC(=O)Nc1cc(ccc1C)Cl)c1ccccc1
• Canonical SMILES: O=C(CC(=O)Nc1cc(Cl)ccc1C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H17ClN4O3/c1-12-7-8-14(20)9-15(12)22-17(26)10-16(25)21-11-18-23-24-19(27-18)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,21,25)(H,22,26)
• InChIKey: YLMHOEDHKPDMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(5-chloro-2-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanediamide
• IUPAC传统名: N'-(5-chloro-2-methylphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanediamide
• 别名: N-(5-chloro-2-methylphenyl)-N'-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 11.978191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4412336
• LogD (pH = 7.4): 2.4412234
• Log P: 2.4412336
• 摩尔折射率: 113.7968 cm^3
• 极化性: 38.74592 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 1.31
• LOG S: -3.12
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6