N-[3-(1,3-benzoxazol-2-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 557801
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: n1c(oc2c1cccc2)CCCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C21H22N2O4/c1-25-18-9-4-6-14-12-15(13-26-20(14)18)21(24)22-11-5-10-19-23-16-7-2-3-8-17(16)27-19/h2-4,6-9,15H,5,10-13H2,1H3,(H,22,24)
• InChIKey: QHJRGQRMTGCDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzoxazol-2-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzoxazol-2-yl)propyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[3-(1,3-benzoxazol-2-yl)propyl]-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.145587
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6076782
• LogD (pH = 7.4): 2.607679
• Log P: 2.607679
• Molar Refractivity: 99.7589 cm^3
• Polarizability: 39.981316 Å^3
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: -4.33
• Polar Surface Area: 73.59 Å^2
• Rotatable Bonds: 6