benzyl(cyclopropylmethyl)({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine

• ChemBase编号: 559091
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(CC1CC1)Cc1ccccc1
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C21H22FN3O/c22-19-8-4-7-18(11-19)12-20-23-21(26-24-20)15-25(14-17-9-10-17)13-16-5-2-1-3-6-16/h1-8,11,17H,9-10,12-15H2
• InChIKey: IHZFDZPVRVJXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(cyclopropylmethyl)({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: benzyl(cyclopropylmethyl)({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: N-benzyl-1-cyclopropyl-N-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1009169
• LogD (pH = 7.4): 4.6110153
• Log P: 4.8363914
• 摩尔折射率: 100.6611 cm^3
• 极化性: 37.87672 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.06
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 8