6-(pyrrolidin-1-ylmethyl)-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-oxazepan-6-ol

• ChemBase ID: 401409
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H25N5O3/c25-18(16-3-5-17(6-4-16)24-14-20-21-15-24)23-9-10-27-13-19(26,12-23)11-22-7-1-2-8-22/h3-6,14-15,26H,1-2,7-13H2
• InChIKey: NZJSUYXHAVKRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-ylmethyl)-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-(pyrrolidin-1-ylmethyl)-4-[4-(1,2,4-triazol-4-yl)benzoyl]-1,4-oxazepan-6-ol
• Synonyms: 6-(pyrrolidin-1-ylmethyl)-4-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.27
• LOG S: -2.22
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 113.5811 cm^3
• Polarizability: 39.17948 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.263973
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6714296
• LogD (pH = 7.4): -2.123334
• Log P: -0.42667362