N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(quinazolin-4-yloxy)acetamide

• ChemBase ID: 410305
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: O1c2c(CC(C1)CNC(=O)COc1c3c(ncn1)cccc3)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c1-26-18-8-4-5-15-9-14(11-27-20(15)18)10-22-19(25)12-28-21-16-6-2-3-7-17(16)23-13-24-21/h2-8,13-14H,9-12H2,1H3,(H,22,25)
• InChIKey: ZIODBCGHRMDDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(quinazolin-4-yloxy)acetamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(quinazolin-4-yloxy)acetamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(quinazolin-4-yloxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671539
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3869846
• LogD (pH = 7.4): 2.3873494
• Log P: 2.3873541
• Molar Refractivity: 103.3159 cm^3
• Polarizability: 41.0484 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.02
• LOG S: -4.54
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 6