3-(2H-1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase ID: 787450
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(OCCC1)CN1CCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)CN1CCCC1)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O4/c23-20(7-5-16-4-6-18-19(12-16)26-15-25-18)22-10-3-11-24-17(14-22)13-21-8-1-2-9-21/h4,6,12,17H,1-3,5,7-11,13-15H2
• InChIKey: WFVILFAMTPBOOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• Synonyms: 4-[3-(1,3-benzodioxol-5-yl)propanoyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3563108
• LogD (pH = 7.4): 0.3587113
• Log P: 1.6448741
• Molar Refractivity: 98.5193 cm^3
• Polarizability: 38.711174 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -4.08
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5