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

• ChemBase编号: 478326
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: n1c(noc1C(C)C)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C14H17N5OS/c1-9(2)14-15-13(16-20-14)8-19(3)7-10-4-5-11-12(6-10)18-21-17-11/h4-6,9H,7-8H2,1-3H3
• InChIKey: KZEKGFDZVFAEQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1085527
• LogD (pH = 7.4): 3.441134
• Log P: 3.4475546
• 摩尔折射率: 83.4646 cm^3
• 极化性: 31.991661 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.52
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5