2-{5-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]furan-2-yl}benzonitrile

• ChemBase ID: 717464
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: c1(oc(CN2[C@H]3[C@H](OCC2)CCCC3)cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C20H22N2O2/c21-13-15-5-1-2-6-17(15)19-10-9-16(24-19)14-22-11-12-23-20-8-4-3-7-18(20)22/h1-2,5-6,9-10,18,20H,3-4,7-8,11-12,14H2/t18-,20-/m1/s1
• InChIKey: GPSHTFNVTVGAML-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]furan-2-yl}benzonitrile
• IUPAC Traditional name: 2-{5-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-ylmethyl]furan-2-yl}benzonitrile
• Synonyms: 2-{5-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylmethyl]-2-furyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4651917
• LogD (pH = 7.4): 3.154109
• Log P: 3.5941803
• Molar Refractivity: 92.8848 cm^3
• Polarizability: 37.331367 Å^3
• Polar Surface Area: 49.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -3.41
• Polar Surface Area: 49.4 Å^2
• Rotatable Bonds: 3