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

• ChemBase编号: 374679
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: n1c(noc1C)CN(Cc1cc(c(c(c1)OC)OC(CC)C)Cl)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1cc(Cl)c(c(c1)OC)OC(CC)C
• InChI: InChI=1S/C18H26ClN3O3/c1-6-12(3)24-18-15(19)8-14(9-16(18)23-5)10-22(7-2)11-17-20-13(4)25-21-17/h8-9,12H,6-7,10-11H2,1-5H3
• InChIKey: OFVJBUKCCFYUOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5823033
• LogD (pH = 7.4): 3.8991451
• Log P: 3.9051356
• 摩尔折射率: 99.952 cm^3
• 极化性: 38.161957 Å^3
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.84
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9