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

• ChemBase编号: 437200
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(noc1CN(Cc1c(SC)cccc1)C)c1ccncc1
• Canonical SMILES: CSc1ccccc1CN(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C17H18N4OS/c1-21(11-14-5-3-4-6-15(14)23-2)12-16-19-17(20-22-16)13-7-9-18-10-8-13/h3-10H,11-12H2,1-2H3
• InChIKey: GOJCXJFWRZFJMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2326512
• LogD (pH = 7.4): 3.3282506
• Log P: 3.3970025
• 摩尔折射率: 105.1695 cm^3
• 极化性: 36.349228 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 3.58
• LOG S: -3.63
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6