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

• ChemBase编号: 370548
• 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(C1c2c(CCC1)cccc2)C
• Canonical SMILES: Fc1cccc(c1)Cc1noc(n1)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C21H22FN3O/c1-25(19-11-5-8-16-7-2-3-10-18(16)19)14-21-23-20(24-26-21)13-15-6-4-9-17(22)12-15/h2-4,6-7,9-10,12,19H,5,8,11,13-14H2,1H3
• InChIKey: JCDQPIFNIIMVEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3997247
• LogD (pH = 7.4): 4.83634
• Log P: 5.0160084
• 摩尔折射率: 100.9009 cm^3
• 极化性: 37.798687 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.05
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5