6-methoxy-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 611644
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)C1Cc2c(OC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)NCc1nc2c(o1)ccc(c2)OC
• InChI: InChI=1S/C20H20N2O5/c1-24-14-3-5-17-12(8-14)7-13(11-26-17)20(23)21-10-19-22-16-9-15(25-2)4-6-18(16)27-19/h3-6,8-9,13H,7,10-11H2,1-2H3,(H,21,23)
• InChIKey: XZBVGZBFHVGHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.473411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9243326
• LogD (pH = 7.4): 1.9243305
• Log P: 1.9243338
• Molar Refractivity: 96.7677 cm^3
• Polarizability: 38.820385 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -4.07
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 5