N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 441148
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)cc2c(cc1C)OCCO2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cc2OCCOc2cc1C
• InChI: InChI=1S/C21H23NO5/c1-13-7-19-20(26-6-5-25-19)10-17(13)21(23)22-11-14-8-15-3-4-16(24-2)9-18(15)27-12-14/h3-4,7,9-10,14H,5-6,8,11-12H2,1-2H3,(H,22,23)
• InChIKey: BQXJIYITDVDHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.00404
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7049043
• LogD (pH = 7.4): 2.7049046
• Log P: 2.7049046
• Molar Refractivity: 100.9669 cm^3
• Polarizability: 38.675583 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -4.54
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4