1-(1H-imidazol-2-ylmethyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol

• ChemBase ID: 866010
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: C1(C(=O)N2CC(CN(Cc3ncc[nH]3)CC2)O)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCN(CC(C1)O)Cc1ncc[nH]1
• InChI: InChI=1S/C15H24N4O3/c1-22-11-15(2-3-15)14(21)19-7-6-18(8-12(20)9-19)10-13-16-4-5-17-13/h4-5,12,20H,2-3,6-11H2,1H3,(H,16,17)
• InChIKey: QEVYWMVOYGKGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepan-6-ol
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-4-{[1-(methoxymethyl)cyclopropyl]carbonyl}-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7400066
• LogD (pH = 7.4): -1.0206213
• Log P: -0.98881614
• Molar Refractivity: 81.5924 cm^3
• Polarizability: 31.872482 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.06
• LOG S: -1.85
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 5