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

• ChemBase ID: 839726
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: n1c(cc(o1)CN1CC(C(=O)O)CNCC1)c1ncccc1
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C15H18N4O3/c20-15(21)11-8-16-5-6-19(9-11)10-12-7-14(18-22-12)13-3-1-2-4-17-13/h1-4,7,11,16H,5-6,8-10H2,(H,20,21)
• InChIKey: VEXNERXXSWSREK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9015696
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0922801
• LogD (pH = 7.4): -2.021761
• Log P: -1.9775447
• Molar Refractivity: 79.7518 cm^3
• Polarizability: 32.103313 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.8
• LOG S: -2.79
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4