1-(furan-3-ylmethyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 839491
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: C1(C(=O)N2CC(C(=O)O)CN(Cc3cocc3)CC2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCN(CC(C1)C(=O)O)Cc1ccoc1
• InChI: InChI=1S/C17H24N2O5/c1-23-12-17(3-4-17)16(22)19-6-5-18(8-13-2-7-24-11-13)9-14(10-19)15(20)21/h2,7,11,14H,3-6,8-10,12H2,1H3,(H,20,21)
• InChIKey: VKDJMKRVMYFLCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(3-furylmethyl)-4-{[1-(methoxymethyl)cyclopropyl]carbonyl}-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.718933
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1394892
• LogD (pH = 7.4): -2.3122087
• Log P: -2.141794
• Molar Refractivity: 86.7024 cm^3
• Polarizability: 33.69467 Å^3
• Polar Surface Area: 83.22 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: 0.06
• LOG S: -3.01
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 6