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

• ChemBase编号: 426271
• 分子式: C18H16ClN5OS
• 平均质量: 385.87054
• 单一同位素质量: 385.07640884
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1Cl)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H16ClN5OS/c1-24(10-12-6-7-15-16(8-12)23-26-22-15)11-18-20-17(21-25-18)9-13-4-2-3-5-14(13)19/h2-8H,9-11H2,1H3
• InChIKey: XFKJQVMXKGLIRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7828631
• LogD (pH = 7.4): 4.60021
• Log P: 4.632229
• 摩尔折射率: 103.7899 cm^3
• 极化性: 39.770874 Å^3
• 极化表面积: 67.94 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: 3.71
• LOG S: -2.94
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6