(1-benzothiophen-2-ylmethyl)(methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 795407
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: n1c(onc1COc1ccccc1)CN(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H19N3O2S/c1-23(12-17-11-15-7-5-6-10-18(15)26-17)13-20-21-19(22-25-20)14-24-16-8-3-2-4-9-16/h2-11H,12-14H2,1H3
• InChIKey: JLBLKEFQMPGNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(methyl){[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (1-benzothien-2-ylmethyl)methyl{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3958154
• LogD (pH = 7.4): 4.5664005
• Log P: 4.650881
• 摩尔折射率: 102.8671 cm^3
• 极化性: 40.35271 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.59
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7