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

• ChemBase编号: 475093
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1c(oc(c1CN(Cc1cc2c(nsn2)cc1)C)C)c1occc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccco1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H16N4O2S/c1-11-15(18-17(23-11)16-4-3-7-22-16)10-21(2)9-12-5-6-13-14(8-12)20-24-19-13/h3-8H,9-10H2,1-2H3
• InChIKey: IKNRRKMQYBPFNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4837661
• LogD (pH = 7.4): 2.913778
• Log P: 3.0906863
• 摩尔折射率: 102.5251 cm^3
• 极化性: 36.331593 Å^3
• 极化表面积: 68.19 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: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -2.34
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5