{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 498849
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: n1c(oc(n1)CNCc1cc(c(OC(CC)C)cc1)Cl)c1ccccc1
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CNCc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C20H22ClN3O2/c1-3-14(2)25-18-10-9-15(11-17(18)21)12-22-13-19-23-24-20(26-19)16-7-5-4-6-8-16/h4-11,14,22H,3,12-13H2,1-2H3
• InChIKey: ZHQGQALBFJCFFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(butan-2-yloxy)-3-chlorophenyl]methyl}[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[3-chloro-4-(sec-butoxy)phenyl]methyl}[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: (4-sec-butoxy-3-chlorobenzyl)[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8029268
• LogD (pH = 7.4): 3.988976
• Log P: 4.077723
• 摩尔折射率: 114.2322 cm^3
• 极化性: 40.438892 Å^3
• 极化表面积: 60.18 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.45
• 极化表面积: 60.18 Å^2
• 可自由旋转的化学键: 8