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

• ChemBase ID: 512077
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: C1(Oc2c(N(C1)C)cccc2)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)C1CN(C)c2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-23-13-20(26-18-9-4-3-8-17(18)23)21(24)22-12-16-10-14-6-5-7-15(14)11-19(16)25-2/h3-4,8-11,20H,5-7,12-13H2,1-2H3,(H,22,24)
• InChIKey: UXAZTSJPGKKGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4332392
• LogD (pH = 7.4): 3.4332535
• Log P: 3.433254
• Molar Refractivity: 101.4866 cm^3
• Polarizability: 38.579285 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -4.2
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4