2-chloro-4-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol

• ChemBase编号: 490824
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: n1c(noc1CN(Cc1cc(c(cc1)O)Cl)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1onc(n1)c1ccccc1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H18ClN3O2/c1-2-10-23(12-14-8-9-17(24)16(20)11-14)13-18-21-19(22-25-18)15-6-4-3-5-7-15/h2-9,11,24H,1,10,12-13H2
• InChIKey: KDZASOHXQMEXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol
• IUPAC传统名: 2-chloro-4-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)phenol
• 别名: 4-({allyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-2-chlorophenol

理论计算性质

JChem

• Acid pKa: 7.9388914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.077705
• LogD (pH = 7.4): 4.8380704
• Log P: 4.851272
• 摩尔折射率: 110.5159 cm^3
• 极化性: 38.281925 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 3.98
• LOG S: -3.61
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7