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

• ChemBase编号: 332620
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: n1c(onc1CCc1ccccc1)CN(Cc1sccc1)C
• Canonical SMILES: CN(Cc1cccs1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H19N3OS/c1-20(12-15-8-5-11-22-15)13-17-18-16(19-21-17)10-9-14-6-3-2-4-7-14/h2-8,11H,9-10,12-13H2,1H3
• InChIKey: BBTAVDOKJFFGBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl})(thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl({[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl})(thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-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): 3.2487717
• LogD (pH = 7.4): 4.218451
• Log P: 4.267298
• 摩尔折射率: 89.9936 cm^3
• 极化性: 33.84935 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.23
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7