1-(furan-2-ylmethyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 830891
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: n1nc(c[nH]1)CN1CC(C(=O)O)CN(Cc2occc2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)Cc1nn[nH]c1)Cc1ccco1
• InChI: InChI=1S/C14H19N5O3/c20-14(21)11-7-18(9-12-6-15-17-16-12)3-4-19(8-11)10-13-2-1-5-22-13/h1-2,5-6,11H,3-4,7-10H2,(H,20,21)(H,15,16,17)
• InChIKey: CNMLJMCLUVFRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(2-furylmethyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.552618
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.515477
• LogD (pH = 7.4): -2.5492597
• Log P: -2.5111272
• Molar Refractivity: 80.0174 cm^3
• Polarizability: 30.354855 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.23
• LOG S: -3.3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5