{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 622271
• 分子式: C15H16ClN5O
• 平均质量: 317.77344
• 单一同位素质量: 317.10433784
• SMILES: n1(c(CN(Cc2nc(on2)C)C)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: CN(Cc1cccn1c1ccc(cn1)Cl)Cc1noc(n1)C
• InChI: InChI=1S/C15H16ClN5O/c1-11-18-14(19-22-11)10-20(2)9-13-4-3-7-21(13)15-6-5-12(16)8-17-15/h3-8H,9-10H2,1-2H3
• InChIKey: IBTUZDLXHSWARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: {[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• 别名: 1-[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5879693
• LogD (pH = 7.4): 2.868281
• Log P: 2.8733318
• 摩尔折射率: 96.3721 cm^3
• 极化性: 32.15183 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.08
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5