N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 691848
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N(C(=O)CCN1OCCCC1)(Cc1cc2c(OCO2)cc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1ccc2c(c1)OCO2)CCN1CCCCO1
• InChI: InChI=1S/C20H28N2O4/c23-20(9-11-21-10-3-4-12-26-21)22(17-5-1-2-6-17)14-16-7-8-18-19(13-16)25-15-24-18/h7-8,13,17H,1-6,9-12,14-15H2
• InChIKey: BCINJVILJIHZAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2663076
• LogD (pH = 7.4): 2.2668393
• Log P: 2.266846
• Molar Refractivity: 97.6736 cm^3
• Polarizability: 38.70905 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.32
• LOG S: -4.66
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 6