2-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]phenoxy}acetic acid

• ChemBase ID: 334346
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C17H23NO4/c19-17(20)12-22-15-7-3-1-5-13(15)11-18-9-10-21-16-8-4-2-6-14(16)18/h1,3,5,7,14,16H,2,4,6,8-12H2,(H,19,20)/t14-,16-/m1/s1
• InChIKey: YOICBOQNVBNUEU-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]phenoxy}acetic acid
• IUPAC Traditional name: 2-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-ylmethyl]phenoxyacetic acid
• Synonyms: {2-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylmethyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.402382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26354915
• LogD (pH = 7.4): -0.64016426
• Log P: -0.2627915
• Molar Refractivity: 82.3064 cm^3
• Polarizability: 32.54142 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -5.08
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5