8-methoxy-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 662679
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C20H21N3O3/c1-12-22-16-7-6-13(8-17(16)23-12)10-21-20(24)15-9-14-4-3-5-18(25-2)19(14)26-11-15/h3-8,15H,9-11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: JOUKSCLPPXBRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 8-methoxy-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 8-methoxy-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.60951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2928483
• LogD (pH = 7.4): 2.0389702
• Log P: 2.071542
• Molar Refractivity: 97.6636 cm^3
• Polarizability: 38.875698 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -3.38
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4