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

• ChemBase编号: 416721
• 分子式: C19H17ClN4OS
• 平均质量: 384.88248
• 单一同位素质量: 384.08115986
• SMILES: c1(nc(c(o1)C)CN(Cc1cc2c(nsn2)cc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1Cl)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H17ClN4OS/c1-12-18(21-19(25-12)14-5-3-4-6-15(14)20)11-24(2)10-13-7-8-16-17(9-13)23-26-22-16/h3-9H,10-11H2,1-2H3
• InChIKey: SOMQCSVBNXNERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl){[2-(2-chlorophenyl)-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): 2.9871473
• LogD (pH = 7.4): 4.44309
• Log P: 4.6344843
• 摩尔折射率: 114.939 cm^3
• 极化性: 41.33083 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.75
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5