{[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]methylamine

• ChemBase编号: 509263
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: n1c(noc1CC)CN(Cc1cc(c(c(c1)OC)OCC=C)Cl)C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CN(Cc1noc(n1)CC)C
• InChI: InChI=1S/C17H22ClN3O3/c1-5-7-23-17-13(18)8-12(9-14(17)22-4)10-21(3)11-15-19-16(6-2)24-20-15/h5,8-9H,1,6-7,10-11H2,2-4H3
• InChIKey: YDBQDQZCFSVSRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• IUPAC传统名: {[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]methylamine
• 别名: 1-[4-(allyloxy)-3-chloro-5-methoxyphenyl]-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4750237
• LogD (pH = 7.4): 3.6783621
• Log P: 3.6816816
• 摩尔折射率: 95.3016 cm^3
• 极化性: 36.081097 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: 2.88
• LOG S: -3.22
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 9