[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase ID: 658256
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: n1c(cc(o1)CN(Cc1c(cc2c(c1)OCCCO2)OC)C)C(C)C
• Canonical SMILES: COc1cc2OCCCOc2cc1CN(Cc1onc(c1)C(C)C)C
• InChI: InChI=1S/C19H26N2O4/c1-13(2)16-9-15(25-20-16)12-21(3)11-14-8-18-19(10-17(14)22-4)24-7-5-6-23-18/h8-10,13H,5-7,11-12H2,1-4H3
• InChIKey: RYCQKZXGIMWXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC Traditional name: [(3-isopropyl-1,2-oxazol-5-yl)methyl][(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]methylamine
• Synonyms: 1-(3-isopropylisoxazol-5-yl)-N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5922468
• LogD (pH = 7.4): 2.6515365
• Log P: 2.7139754
• Molar Refractivity: 96.6117 cm^3
• Polarizability: 37.070522 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: 2.95
• LOG S: -3.24
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 6