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

• ChemBase编号: 568173
• 分子式: C20H18FN3OS
• 平均质量: 367.4398232
• 单一同位素质量: 367.11546143
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C20H18FN3OS/c1-24(12-16-10-15-7-3-5-9-18(15)26-16)13-20-22-19(23-25-20)11-14-6-2-4-8-17(14)21/h2-10H,11-13H2,1H3
• InChIKey: WOMQCHOLKBPDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)methylamine
• 别名: (1-benzothien-2-ylmethyl){[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8132763
• LogD (pH = 7.4): 5.0220165
• Log P: 5.1158295
• 摩尔折射率: 101.8433 cm^3
• 极化性: 39.245106 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.28
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6