N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)morpholine-2-carboxamide

• ChemBase ID: 574621
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: C(=O)(C1OCCNC1)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(C1CNCCO1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C15H20N2O3/c18-15(14-10-16-5-7-20-14)17-9-11-3-4-13-12(8-11)2-1-6-19-13/h3-4,8,14,16H,1-2,5-7,9-10H2,(H,17,18)
• InChIKey: LOZGAKZORIDARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)morpholine-2-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)morpholine-2-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4471068
• LogD (pH = 7.4): 0.24936673
• Log P: 0.7465531
• Molar Refractivity: 75.3031 cm^3
• Polarizability: 29.47567 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -2.83
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3