1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3-(3-methoxyphenoxy)azetidine

• ChemBase ID: 448925
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: N1(C(=O)C2Cc3c(OC2)cccc3)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C20H21NO4/c1-23-16-6-4-7-17(10-16)25-18-11-21(12-18)20(22)15-9-14-5-2-3-8-19(14)24-13-15/h2-8,10,15,18H,9,11-13H2,1H3
• InChIKey: STKMWLZNNVDFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3-(3-methoxyphenoxy)azetidine
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-3-(3-methoxyphenoxy)azetidine
• Synonyms: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-3-(3-methoxyphenoxy)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6937137
• LogD (pH = 7.4): 2.6937137
• Log P: 2.6937137
• Molar Refractivity: 92.8499 cm^3
• Polarizability: 36.43605 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -4.06
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4