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

• ChemBase编号: 763358
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(on1)C(C)C)C)c1c(ccs1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1sccc1C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-10(2)16-19-14(20-23-16)9-21(5)8-13-12(4)22-17(18-13)15-11(3)6-7-24-15/h6-7,10H,8-9H2,1-5H3
• InChIKey: IYSHKCAMDXKVMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.772299
• LogD (pH = 7.4): 3.8213694
• Log P: 3.8220322
• 摩尔折射率: 105.3518 cm^3
• 极化性: 35.998283 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: 3.39
• LOG S: -3.61
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 6