N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase ID: 769934
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: C(=O)(N1CCOCC1)[C@@H]1C[C@H](NC(=O)c2cc3c(OCC3)cc2)CC1
• Canonical SMILES: O=C(N1CCOCC1)[C@H]1CC[C@H](C1)NC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H24N2O4/c22-18(14-2-4-17-13(11-14)5-8-25-17)20-16-3-1-15(12-16)19(23)21-6-9-24-10-7-21/h2,4,11,15-16H,1,3,5-10,12H2,(H,20,22)/t15-,16+/m0/s1
• InChIKey: KLZSZCBIBRCZEA-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-[(1R,3S)-3-(morpholine-4-carbonyl)cyclopentyl]-2,3-dihydro-1-benzofuran-5-carboxamide
• Synonyms: N-[(1R*,3S*)-3-(4-morpholinylcarbonyl)cyclopentyl]-2,3-dihydro-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92913413
• LogD (pH = 7.4): 0.92913485
• Log P: 0.92913485
• Molar Refractivity: 93.1491 cm^3
• Polarizability: 35.608154 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.72
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3