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

• ChemBase编号: 667660
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: n1c(noc1CN(C(/C=C/C(C)(C)C)C(=O)O)C)C(C)C
• Canonical SMILES: CN(C(C(=O)O)/C=C/C(C)(C)C)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C15H25N3O3/c1-10(2)13-16-12(21-17-13)9-18(6)11(14(19)20)7-8-15(3,4)5/h7-8,10-11H,9H2,1-6H3,(H,19,20)/b8-7+
• InChIKey: OUEPPVITFRIISZ-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4134512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2434247
• LogD (pH = 7.4): 0.6402545
• Log P: 2.5374243
• 摩尔折射率: 82.6604 cm^3
• 极化性: 31.118143 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: 3.72
• LOG S: -6.6
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7