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

• ChemBase ID: 739612
• Molecular Formular: C13H21N3O3
• Molecular Mass: 267.32414
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-5,5-dimethyl-2-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}hex-3-enoic acid
• IUPAC Traditional name: (3E)-5,5-dimethyl-2-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}hex-3-enoic acid
• Synonyms: (3E)-5,5-dimethyl-2-{methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}hex-3-enoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2731225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47504094
• LogD (pH = 7.4): -2.0118508
• Log P: -0.19209689
• Molar Refractivity: 73.5848 cm^3
• Polarizability: 27.452646 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.84
• LOG S: -5.65
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6