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

• ChemBase编号: 743058
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(onc1CCC)CN(C(/C=C/c1ccccc1)C(=O)O)C
• Canonical SMILES: CCCc1noc(n1)CN(C(C(=O)O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C17H21N3O3/c1-3-7-15-18-16(23-19-15)12-20(2)14(17(21)22)11-10-13-8-5-4-6-9-13/h4-6,8-11,14H,3,7,12H2,1-2H3,(H,21,22)/b11-10+
• InChIKey: KENBVPDNZKNRRL-ZHACJKMWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.268165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1072803
• LogD (pH = 7.4): 0.5516648
• Log P: 3.6079018
• 摩尔折射率: 89.1572 cm^3
• 极化性: 33.40316 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: 4.0
• LOG S: -6.99
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8