5-({cyclopropyl[(3-ethoxyphenyl)methyl]amino}methyl)-2-methoxybenzoic acid

• ChemBase ID: 546080
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c1(C(=O)O)c(ccc(c1)CN(C1CC1)Cc1cc(OCC)ccc1)OC
• Canonical SMILES: CCOc1cccc(c1)CN(C1CC1)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C21H25NO4/c1-3-26-18-6-4-5-15(11-18)13-22(17-8-9-17)14-16-7-10-20(25-2)19(12-16)21(23)24/h4-7,10-12,17H,3,8-9,13-14H2,1-2H3,(H,23,24)
• InChIKey: QAIBUVNMCYRGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({cyclopropyl[(3-ethoxyphenyl)methyl]amino}methyl)-2-methoxybenzoic acid
• IUPAC Traditional name: 5-({cyclopropyl[(3-ethoxyphenyl)methyl]amino}methyl)-2-methoxybenzoic acid
• Synonyms: 5-{[cyclopropyl(3-ethoxybenzyl)amino]methyl}-2-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2779796
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.074271
• LogD (pH = 7.4): 1.0453144
• Log P: 1.0748461
• Molar Refractivity: 101.3557 cm^3
• Polarizability: 39.12132 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -5.21
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 9