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

• ChemBase编号: 778576
• 分子式: C22H21N3OS
• 平均质量: 375.48664
• 单一同位素质量: 375.14053331
• SMILES: c1(nc(on1)CN(Cc1sccc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21N3OS/c1-25(15-19-13-8-14-27-19)16-20-23-22(24-26-20)21(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-14,21H,15-16H2,1H3
• InChIKey: OKVQNLDXXRQFAM-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-2-ylmethyl)amine
• IUPAC传统名: {[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.539608
• LogD (pH = 7.4): 5.4940214
• Log P: 5.540868
• 摩尔折射率: 110.0621 cm^3
• 极化性: 41.66998 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: -4.5
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7