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

• ChemBase编号: 452668
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(nc(on1)CN(Cc1nc2c(s1)CCCC2)C)c1nccnc1
• Canonical SMILES: CN(Cc1nc2c(s1)CCCC2)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C16H18N6OS/c1-22(10-15-19-11-4-2-3-5-13(11)24-15)9-14-20-16(21-23-14)12-8-17-6-7-18-12/h6-8H,2-5,9-10H2,1H3
• InChIKey: WKFFNIRWJUYLRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7415729
• LogD (pH = 7.4): 2.108804
• Log P: 2.1162302
• 摩尔折射率: 101.4136 cm^3
• 极化性: 34.869316 Å^3
• 极化表面积: 80.83 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: 7
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.85
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5