(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase ID: 421346
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN(CC1COc2c(O1)cccc2)C)C
• InChI: InChI=1S/C23H26N2O4/c1-15-11-17(9-10-20(15)26-4)23-24-19(16(2)28-23)13-25(3)12-18-14-27-21-7-5-6-8-22(21)29-18/h5-11,18H,12-14H2,1-4H3
• InChIKey: FPCAMIRSEFHTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC Traditional name: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl)({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• Synonyms: (2,3-dihydro-1,4-benzodioxin-2-ylmethyl){[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4097166
• LogD (pH = 7.4): 3.7548323
• Log P: 3.892708
• Molar Refractivity: 121.2602 cm^3
• Polarizability: 43.578297 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.45
• LOG S: -4.36
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 5