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

• ChemBase编号: 419638
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: n1c(noc1C)CN(Cc1cc(c(OC(CC)C)cc1)Cl)C
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CN(Cc1noc(n1)C)C)C
• InChI: InChI=1S/C16H22ClN3O2/c1-5-11(2)21-15-7-6-13(8-14(15)17)9-20(4)10-16-18-12(3)22-19-16/h6-8,11H,5,9-10H2,1-4H3
• InChIKey: DGSJIGWMVPRDIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.463364
• LogD (pH = 7.4): 3.7463188
• Log P: 3.7514358
• 摩尔折射率: 88.7402 cm^3
• 极化性: 33.784798 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: 3.27
• LOG S: -3.35
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7