2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]-3,5-dimethoxybenzoic acid

• ChemBase ID: 827057
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1[C@H]2[C@H](OCC1)CCCC2
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCO[C@H]2[C@H]1CCCC2
• InChI: InChI=1S/C18H25NO5/c1-22-12-9-13(18(20)21)14(17(10-12)23-2)11-19-7-8-24-16-6-4-3-5-15(16)19/h9-10,15-16H,3-8,11H2,1-2H3,(H,20,21)/t15-,16-/m1/s1
• InChIKey: RZYJQDWCNMLQIO-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,8aR)-octahydro-2H-1,4-benzoxazin-4-ylmethyl]-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-[(4aR,8aR)-octahydro-1,4-benzoxazin-4-ylmethyl]-3,5-dimethoxybenzoic acid
• Synonyms: 3,5-dimethoxy-2-[(4aR*,8aR*)-octahydro-4H-1,4-benzoxazin-4-ylmethyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2458894
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23261489
• LogD (pH = 7.4): -0.6936647
• Log P: -0.2262954
• Molar Refractivity: 89.9412 cm^3
• Polarizability: 35.04887 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.53
• LOG S: -3.81
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5