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

• ChemBase编号: 378245
• 分子式: C21H22N4O3S
• 平均质量: 410.48938
• 单一同位素质量: 410.14126158
• SMILES: c1(nc(c(o1)C)CN(Cc1cc2c(nsn2)cc1)C)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN(Cc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C21H22N4O3S/c1-13-19(12-25(2)11-14-5-8-17-18(9-14)24-29-23-17)22-21(28-13)16-7-6-15(26-3)10-20(16)27-4/h5-10H,11-12H2,1-4H3
• InChIKey: RCIDGNOJLALAEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0673857
• LogD (pH = 7.4): 3.5235646
• Log P: 3.715097
• 摩尔折射率: 123.0606 cm^3
• 极化性: 44.486786 Å^3
• 极化表面积: 73.51 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: 7
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.91
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5