4-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-1,4-oxazepan-6-ol

• ChemBase ID: 314115
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C13H18N2O3/c16-11-8-14(6-7-18-9-11)13(17)12-2-1-5-15(12)10-3-4-10/h1-2,5,10-11,16H,3-4,6-9H2
• InChIKey: PWROJWNWWFAUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-(1-cyclopropylpyrrole-2-carbonyl)-1,4-oxazepan-6-ol
• Synonyms: 4-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11152858
• LogD (pH = 7.4): 0.1115286
• Log P: 0.11152869
• Molar Refractivity: 66.711 cm^3
• Polarizability: 25.424307 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.87
• LOG S: -0.74
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2