methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 313456
• 分子式: C16H18N4OS2
• 平均质量: 346.47032
• 单一同位素质量: 346.09220322
• SMILES: c1(nc(on1)CN(Cc1nc2c(s1)CCCC2)C)c1sccc1
• Canonical SMILES: CN(Cc1nc2c(s1)CCCC2)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C16H18N4OS2/c1-20(10-15-17-11-5-2-3-6-12(11)23-15)9-14-18-16(19-21-14)13-7-4-8-22-13/h4,7-8H,2-3,5-6,9-10H2,1H3
• InChIKey: DREZWRIREVDTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl){[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-N-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4575028
• LogD (pH = 7.4): 3.8287344
• Log P: 3.836282
• 摩尔折射率: 102.9893 cm^3
• 极化性: 35.316353 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: 3.01
• LOG S: -3.3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5