(2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine

• ChemBase编号: 745214
• 分子式: C18H18N4OS2
• 平均质量: 370.49172
• 单一同位素质量: 370.09220322
• SMILES: n1c(c2sc(cc2)C)oc(c1CN(Cc1cc2c(nsn2)cc1)C)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccc(s1)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H18N4OS2/c1-11-4-7-17(24-11)18-19-16(12(2)23-18)10-22(3)9-13-5-6-14-15(8-13)21-25-20-14/h4-8H,9-10H2,1-3H3
• InChIKey: AVXJFCHUSADNQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8215065
• LogD (pH = 7.4): 4.2676783
• Log P: 4.4534483
• 摩尔折射率: 112.0804 cm^3
• 极化性: 39.882877 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: 4.2
• LOG S: -3.88
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5