[(3-chloro-4-ethoxyphenyl)methyl][(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

• ChemBase编号: 535302
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: n1c(noc1CN(Cc1cc(c(cc1)OCC)Cl)C)C1CC1
• Canonical SMILES: CCOc1ccc(cc1Cl)CN(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C16H20ClN3O2/c1-3-21-14-7-4-11(8-13(14)17)9-20(2)10-15-18-16(19-22-15)12-5-6-12/h4,7-8,12H,3,5-6,9-10H2,1-2H3
• InChIKey: KYDZLJBSWFDHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4-ethoxyphenyl)methyl][(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• IUPAC传统名: [(3-chloro-4-ethoxyphenyl)methyl][(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• 别名: (3-chloro-4-ethoxybenzyl)[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7985187
• LogD (pH = 7.4): 3.5373533
• Log P: 3.5629294
• 摩尔折射率: 87.1966 cm^3
• 极化性: 33.064262 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -2.94
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7