3-[(2-fluorophenyl)methoxy]-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine

• ChemBase ID: 693191
• Molecular Formular: C18H21FN4O
• Molecular Mass: 328.3839432
• Monoisotopic Mass: 328.16993953
• SMILES: N1(c2c3c(ncn2)CCNCC3)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1COC1CN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H21FN4O/c19-16-4-2-1-3-13(16)11-24-14-9-23(10-14)18-15-5-7-20-8-6-17(15)21-12-22-18/h1-4,12,14,20H,5-11H2
• InChIKey: XEJNQYLDQPAINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)methoxy]-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• IUPAC Traditional name: 3-[(2-fluorophenyl)methoxy]-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• Synonyms: 4-{3-[(2-fluorobenzyl)oxy]azetidin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8029124
• LogD (pH = 7.4): 0.30022976
• Log P: 2.3774004
• Molar Refractivity: 91.7729 cm^3
• Polarizability: 34.269016 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -1.48
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4