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

• ChemBase编号: 341301
• 分子式: C22H21N3OS
• 平均质量: 375.48664
• 单一同位素质量: 375.14053331
• SMILES: c1(nc(on1)CN(Cc1cscc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C(c1ccccc1)c1ccccc1)Cc1cscc1
• InChI: InChI=1S/C22H21N3OS/c1-25(14-17-12-13-27-16-17)15-20-23-22(24-26-20)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-13,16,21H,14-15H2,1H3
• InChIKey: XAIHRGRIASGPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.5427103
• LogD (pH = 7.4): 5.337256
• Log P: 5.367271
• 摩尔折射率: 110.278 cm^3
• 极化性: 41.667305 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.32
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7