4-(1-benzoxepine-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase ID: 774417
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: N1(C(=O)C2=Cc3c(OC=C2)cccc3)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H26N2O4/c24-20(18-7-11-27-19-6-2-1-5-17(19)13-18)23-10-12-26-16-21(25,15-23)14-22-8-3-4-9-22/h1-2,5-7,11,13,25H,3-4,8-10,12,14-16H2
• InChIKey: NMZDSOZVZQSXKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzoxepine-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-(1-benzoxepine-4-carbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• Synonyms: 4-(1-benzoxepin-4-ylcarbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2640085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2042694
• LogD (pH = 7.4): -0.6705183
• Log P: 1.0521965
• Molar Refractivity: 104.344 cm^3
• Polarizability: 40.07903 Å^3
• Polar Surface Area: 62.24 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: 1.37
• LOG S: -2.67
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3