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

• ChemBase编号: 668603
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: c1(nc(c(o1)C)CN(Cc1cc2c(nsn2)cc1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C21H22N4O2S/c1-4-26-20-8-6-5-7-16(20)21-22-19(14(2)27-21)13-25(3)12-15-9-10-17-18(11-15)24-28-23-17/h5-11H,4,12-13H2,1-3H3
• InChIKey: WRYHHFRJSRZLGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5850515
• LogD (pH = 7.4): 4.0392194
• Log P: 4.229576
• 摩尔折射率: 121.346 cm^3
• 极化性: 43.816277 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.6
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5