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

• ChemBase编号: 489617
• 分子式: C18H16FN5OS
• 平均质量: 369.4159432
• 单一同位素质量: 369.10595938
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)F)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H16FN5OS/c1-24(10-13-5-6-15-16(8-13)23-26-22-15)11-18-20-17(21-25-18)9-12-3-2-4-14(19)7-12/h2-8H,9-11H2,1H3
• InChIKey: IDTFXHFSLSFWRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl){[3-(3-fluorobenzyl)-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): 3.3652747
• LogD (pH = 7.4): 4.1829624
• Log P: 4.215011
• 摩尔折射率: 99.2015 cm^3
• 极化性: 37.569523 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: 3.14
• LOG S: -2.83
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6