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

• ChemBase编号: 732388
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(noc1CN(Cc1c(C(=O)O)cccc1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1ccccc1C(=O)O)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-2-12-23(13-16-10-6-7-11-17(16)20(24)25)14-18-21-19(22-26-18)15-8-4-3-5-9-15/h2-11H,1,12-14H2,(H,24,25)
• InChIKey: WZCUTGJVHIAKEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3104465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6113248
• LogD (pH = 7.4): 1.075946
• Log P: 1.6200172
• 摩尔折射率: 110.9864 cm^3
• 极化性: 38.11832 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.66
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8