3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 518158
• 分子式: C16H13ClN4O
• 平均质量: 312.75362
• 单一同位素质量: 312.07778874
• SMILES: n1c(noc1C1(c2ccc(cc2)Cl)CCC1)c1nnccc1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C16H13ClN4O/c17-12-6-4-11(5-7-12)16(8-2-9-16)15-19-14(21-22-15)13-3-1-10-18-20-13/h1,3-7,10H,2,8-9H2
• InChIKey: VSZIJRDCFZSANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.82139
• LogD (pH = 7.4): 3.8213916
• Log P: 3.8213916
• 摩尔折射率: 105.7557 cm^3
• 极化性: 31.974009 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.36
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3