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

• ChemBase编号: 782149
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: n1c(noc1CN(Cc1sccc1)C)c1ccncc1
• Canonical SMILES: CN(Cc1cccs1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C14H14N4OS/c1-18(9-12-3-2-8-20-12)10-13-16-14(17-19-13)11-4-6-15-7-5-11/h2-8H,9-10H2,1H3
• InChIKey: RXRHPPVUIFCOAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1925015
• LogD (pH = 7.4): 2.519992
• Log P: 2.650514
• 摩尔折射率: 89.3005 cm^3
• 极化性: 30.117641 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.65
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5