2-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-3,5-dimethoxybenzoic acid

• ChemBase ID: 790141
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1c(OC)cc(cc1C(=O)O)OC
• InChI: InChI=1S/C16H23NO6/c1-4-17(13-8-23-9-14(13)18)7-12-11(16(19)20)5-10(21-2)6-15(12)22-3/h5-6,13-14,18H,4,7-9H2,1-3H3,(H,19,20)/t13-,14-/m0/s1
• InChIKey: BMMDVDJSQZGCHI-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-3,5-dimethoxybenzoic acid
• Synonyms: 2-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-3,5-dimethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8376324
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8979511
• LogD (pH = 7.4): -2.0614893
• Log P: -1.89774
• Molar Refractivity: 84.2391 cm^3
• Polarizability: 32.756527 Å^3
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.52
• LOG S: -2.87
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 7