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

• ChemBase ID: 463273
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-26-18-9-4-6-14-12-15(13-27-20(14)18)21(25)22-11-5-10-19-23-16-7-2-3-8-17(16)24-19/h2-4,6-9,15H,5,10-13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: IRJKPLIDVISQOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.309738
• LogD (pH = 7.4): 2.5432281
• Log P: 2.5473175
• Molar Refractivity: 102.0043 cm^3
• Polarizability: 40.802357 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -4.08
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6