(3E)-2-{[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-4-phenylbut-3-enoic acid

• ChemBase编号: 629743
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c(onc1CN(C(/C=C/c1ccccc1)C(=O)O)C)C1CC1
• Canonical SMILES: CN(C(C(=O)O)/C=C/c1ccccc1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C17H19N3O3/c1-20(11-15-18-16(23-19-15)13-8-9-13)14(17(21)22)10-7-12-5-3-2-4-6-12/h2-7,10,13-14H,8-9,11H2,1H3,(H,21,22)/b10-7+
• InChIKey: QBXMKDHHXJXCOK-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-2-{[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-4-phenylbut-3-enoic acid
• IUPAC传统名: (3E)-2-{[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-4-phenylbut-3-enoic acid
• 别名: (3E)-2-[[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]-4-phenylbut-3-enoic acid

理论计算性质

JChem

• Acid pKa: 3.0940843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.935718
• LogD (pH = 7.4): 0.23264034
• Log P: 2.6776986
• 摩尔折射率: 87.3285 cm^3
• 极化性: 32.68159 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.04
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7