1-cyclopentyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase ID: 488919
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: N1(CC(CN(Cc2onc(c2)C)CC1)O)C1CCCC1
• Canonical SMILES: OC1CN(CCN(C1)C1CCCC1)Cc1onc(c1)C
• InChI: InChI=1S/C15H25N3O2/c1-12-8-15(20-16-12)11-17-6-7-18(10-14(19)9-17)13-4-2-3-5-13/h8,13-14,19H,2-7,9-11H2,1H3
• InChIKey: YYTZJOZEHGVEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-cyclopentyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-6-ol
• Synonyms: 1-cyclopentyl-4-[(3-methylisoxazol-5-yl)methyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.515004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3814194
• LogD (pH = 7.4): -0.8416467
• Log P: 0.9020458
• Molar Refractivity: 78.9375 cm^3
• Polarizability: 30.545822 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -0.82
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 3