4-{[(2R,5S)-5-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl}-1,4-oxazepane

• ChemBase ID: 726394
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: c12c(OCO1)ccc(c2)C[C@H]1O[C@@H](CN2CCCOCC2)CC1
• Canonical SMILES: O1CCCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H25NO4/c1-6-19(7-9-20-8-1)12-16-4-3-15(23-16)10-14-2-5-17-18(11-14)22-13-21-17/h2,5,11,15-16H,1,3-4,6-10,12-13H2/t15-,16+/m0/s1
• InChIKey: BIPOKUBJWKRHAF-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R,5S)-5-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl}-1,4-oxazepane
• IUPAC Traditional name: 4-{[(2R,5S)-5-(2H-1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]methyl}-1,4-oxazepane
• Synonyms: 4-{[(2R*,5S*)-5-(1,3-benzodioxol-5-ylmethyl)tetrahydrofuran-2-yl]methyl}-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7025416
• LogD (pH = 7.4): 1.0538272
• Log P: 2.1463525
• Molar Refractivity: 86.9874 cm^3
• Polarizability: 34.430527 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.86
• LOG S: -2.96
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4