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

• ChemBase编号: 630495
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: c12c(nsn1)ccc(c2)CN(Cc1nc(oc1)C)C
• Canonical SMILES: CN(Cc1coc(n1)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C13H14N4OS/c1-9-14-11(8-18-9)7-17(2)6-10-3-4-12-13(5-10)16-19-15-12/h3-5,8H,6-7H2,1-2H3
• InChIKey: FFKDISTXJNTLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl)[(2-methyl-1,3-oxazol-4-yl)methyl]amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl)[(2-methyl-1,3-oxazol-4-yl)methyl]amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl[(2-methyl-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): 0.7910959
• LogD (pH = 7.4): 1.8643173
• Log P: 1.9291728
• 摩尔折射率: 74.3236 cm^3
• 极化性: 29.173922 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -1.52
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4