N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 716782
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C(=O)(N[C@H]1[C@H](OCc2ccccc2)CCC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H23NO4/c23-21(16-9-10-19-20(13-16)25-12-11-24-19)22-17-7-4-8-18(17)26-14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,17-18H,4,7-8,11-12,14H2,(H,22,23)/t17-,18-/m1/s1
• InChIKey: JKTOQWBCBNUVOA-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2080925
• LogD (pH = 7.4): 3.2080925
• Log P: 3.2080927
• Molar Refractivity: 98.129 cm^3
• Polarizability: 38.072212 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.47
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 5