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

• ChemBase编号: 347011
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1Cl)CC1CCCCO1
• InChI: InChI=1S/C17H22ClN3O2/c1-21(11-14-7-4-5-9-22-14)12-17-19-16(20-23-17)10-13-6-2-3-8-15(13)18/h2-3,6,8,14H,4-5,7,9-12H2,1H3
• InChIKey: INSOKWGEYTVKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: ({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5031657
• LogD (pH = 7.4): 3.4636354
• Log P: 3.5112658
• 摩尔折射率: 91.5506 cm^3
• 极化性: 34.897858 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -2.4
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6