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

• ChemBase编号: 328946
• 分子式: C17H15N3OS2
• 平均质量: 341.4505
• 单一同位素质量: 341.06565412
• SMILES: c1(nc(on1)CN(Cc1sc2c(c1)cccc2)C)c1sccc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C17H15N3OS2/c1-20(10-13-9-12-5-2-3-6-14(12)23-13)11-16-18-17(19-21-16)15-7-4-8-22-15/h2-9H,10-11H2,1H3
• InChIKey: AOEHWYQWRSEOBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.879172
• LogD (pH = 7.4): 4.407084
• Log P: 4.645712
• 摩尔折射率: 104.5816 cm^3
• 极化性: 37.19624 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.74
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5