1-(1H-imidazol-4-ylmethyl)-4-(oxane-4-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 837423
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: N1(C(=O)C2CCOCC2)CC(CN(Cc2nc[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C1CCOCC1)Cc1c[nH]cn1
• InChI: InChI=1S/C15H24N4O3/c20-14-9-18(8-13-7-16-11-17-13)3-4-19(10-14)15(21)12-1-5-22-6-2-12/h7,11-12,14,20H,1-6,8-10H2,(H,16,17)
• InChIKey: GIMJNNYOHHUJJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-4-(oxane-4-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-4-(oxane-4-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-4-(tetrahydro-2H-pyran-4-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.897538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1466799
• LogD (pH = 7.4): -1.3087596
• Log P: -1.2576708
• Molar Refractivity: 82.0678 cm^3
• Polarizability: 31.871717 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.65
• LOG S: -1.35
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 3