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

• ChemBase编号: 739612
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: c1(nnc(o1)C)CN(C(/C=C/C(C)(C)C)C(=O)O)C
• Canonical SMILES: CN(C(C(=O)O)/C=C/C(C)(C)C)Cc1nnc(o1)C
• InChI: InChI=1S/C13H21N3O3/c1-9-14-15-11(19-9)8-16(5)10(12(17)18)6-7-13(2,3)4/h6-7,10H,8H2,1-5H3,(H,17,18)/b7-6+
• InChIKey: YVWGLYQXVMEAOH-VOTSOKGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2731225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47504094
• LogD (pH = 7.4): -2.0118508
• Log P: -0.19209689
• 摩尔折射率: 73.5848 cm^3
• 极化性: 27.452646 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.65
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6