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

• ChemBase编号: 568225
• 分子式: C23H20N4OS
• 平均质量: 400.4961
• 单一同位素质量: 400.13578228
• SMILES: c1(nc(c(o1)C)CN(Cc1cc2c(nsn2)cc1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc2c1cccc2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C23H20N4OS/c1-15-22(14-27(2)13-16-10-11-20-21(12-16)26-29-25-20)24-23(28-15)19-9-5-7-17-6-3-4-8-18(17)19/h3-12H,13-14H2,1-2H3
• InChIKey: HWIUCWSKVSYUOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl{[5-methyl-2-(1-naphthyl)-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): 3.3657963
• LogD (pH = 7.4): 4.826002
• Log P: 5.0199165
• 摩尔折射率: 126.5844 cm^3
• 极化性: 47.02721 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.29
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5