{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 712235
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: n1c(noc1CN(Cc1cc(no1)c1ccccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1onc(n1)c1cccc(c1)Cl)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H17ClN4O2/c1-25(12-17-11-18(23-26-17)14-6-3-2-4-7-14)13-19-22-20(24-27-19)15-8-5-9-16(21)10-15/h2-11H,12-13H2,1H3
• InChIKey: BIWTXYUFQYBHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: {[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[(3-phenyl-1,2-oxazol-5-yl)methyl]amine
• 别名: 1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0401926
• LogD (pH = 7.4): 4.885625
• Log P: 4.920274
• 摩尔折射率: 115.456 cm^3
• 极化性: 41.152477 Å^3
• 极化表面积: 68.19 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: 0
• Log P: 3.99
• LOG S: -4.23
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6