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

• ChemBase编号: 593072
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN(Cc1ccc2c(c1)nsn2)C)C
• InChI: InChI=1S/C21H22N4O2S/c1-13-9-16(6-8-20(13)26-4)21-22-19(14(2)27-21)12-25(3)11-15-5-7-17-18(10-15)24-28-23-17/h5-10H,11-12H2,1-4H3
• InChIKey: UPYXAUJVGDUKJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl){[2-(4-methoxy-3-methylphenyl)-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): 2.7237878
• LogD (pH = 7.4): 4.189163
• Log P: 4.38619
• 摩尔折射率: 121.6386 cm^3
• 极化性: 43.732185 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.85
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5