4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase ID: 519681
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: c1(C(=O)N2CC(CN3CCCC3)(O)COCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H26N4O4/c24-18(17-4-3-16(27-17)11-22-8-5-20-15-22)23-9-10-26-14-19(25,13-23)12-21-6-1-2-7-21/h3-5,8,15,25H,1-2,6-7,9-14H2
• InChIKey: CLOSOAYOJDVQOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• Synonyms: 4-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.26376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1424904
• LogD (pH = 7.4): -2.0815454
• Log P: -0.41945952
• Molar Refractivity: 100.149 cm^3
• Polarizability: 38.06468 Å^3
• Polar Surface Area: 83.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.17
• LOG S: -2.61
• Polar Surface Area: 83.97 Å^2
• Rotatable Bonds: 5