1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 719192
• Molecular Formular: C16H19N5O4
• Molecular Mass: 345.35316
• Monoisotopic Mass: 345.14370411
• SMILES: n1c(noc1CCC(=O)N1CC(C(=O)O)CNCC1)c1ccncc1
• Canonical SMILES: OC(=O)C1CNCCN(C1)C(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C16H19N5O4/c22-14(21-8-7-18-9-12(10-21)16(23)24)2-1-13-19-15(20-25-13)11-3-5-17-6-4-11/h3-6,12,18H,1-2,7-10H2,(H,23,24)
• InChIKey: WXGHDLKVQBRVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-{3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanoyl}-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6105378
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.9547672
• LogD (pH = 7.4): -2.9761436
• Log P: -2.9523973
• Molar Refractivity: 98.4742 cm^3
• Polarizability: 34.000736 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.06
• LOG S: -3.08
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 5