N-(3-chlorophenyl)-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide

• ChemBase编号: 826785
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c1(nc(on1)CCCC(=O)Nc1cc(Cl)ccc1)c1nnc(cc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CCCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C17H16ClN5O2/c1-11-8-9-14(22-21-11)17-20-16(25-23-17)7-3-6-15(24)19-13-5-2-4-12(18)10-13/h2,4-5,8-10H,3,6-7H2,1H3,(H,19,24)
• InChIKey: VXTDGEZRRSGURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chlorophenyl)-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide
• IUPAC传统名: N-(3-chlorophenyl)-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butanamide
• 别名: N-(3-chlorophenyl)-4-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 13.864953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8452363
• LogD (pH = 7.4): 2.8452532
• Log P: 2.8452537
• 摩尔折射率: 107.0282 cm^3
• 极化性: 35.780716 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6