(4aR,8aR)-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-octahydro-2H-1,4-benzoxazine

• ChemBase ID: 819540
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: N1(Cc2cc3c(cc2C)OCCO3)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: Cc1cc2OCCOc2cc1CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C18H25NO3/c1-13-10-17-18(22-9-8-21-17)11-14(13)12-19-6-7-20-16-5-3-2-4-15(16)19/h10-11,15-16H,2-9,12H2,1H3/t15-,16-/m1/s1
• InChIKey: PKWYLFGTEMQHGL-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-octahydro-2H-1,4-benzoxazine
• IUPAC Traditional name: (4aR,8aR)-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-octahydro-1,4-benzoxazine
• Synonyms: (4aR*,8aR*)-4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]octahydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2306827
• LogD (pH = 7.4): 2.8301115
• Log P: 3.137165
• Molar Refractivity: 85.7572 cm^3
• Polarizability: 33.73003 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -2.84
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 2