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

• ChemBase ID: 631600
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C20H21N3O4/c1-25-14-6-7-15-16(9-14)23-18(22-15)10-21-20(24)13-8-12-4-3-5-17(26-2)19(12)27-11-13/h3-7,9,13H,8,10-11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: KGFAHAVZEZJRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4067545
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6480691
• LogD (pH = 7.4): 1.8603402
• Log P: 1.8639724
• Molar Refractivity: 99.0131 cm^3
• Polarizability: 39.63252 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.56
• LOG S: -4.07
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 5