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

• ChemBase ID: 672130
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: n1c(oc2c1cc(cc2)OC)CNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1nc2c(o1)ccc(c2)OC
• InChI: InChI=1S/C20H20N2O5/c1-24-14-5-6-17-16(8-14)22-19(27-17)10-21-20(23)13-7-12-3-4-15(25-2)9-18(12)26-11-13/h3-6,8-9,13H,7,10-11H2,1-2H3,(H,21,23)
• InChIKey: NVXAOKDPOAKVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: 7-methoxy-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: 7-methoxy-N-[(5-methoxy-1,3-benzoxazol-2-yl)methyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.479341
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9243326
• LogD (pH = 7.4): 1.9243306
• Log P: 1.9243338
• Molar Refractivity: 96.7677 cm^3
• Polarizability: 38.821285 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: 2.39
• LOG S: -3.93
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 5