3-{[2-(2-chloro-6-methylphenoxy)ethyl]carbamoyl}-5-methoxybenzoic acid

• ChemBase ID: 515360
• Molecular Formular: C18H18ClNO5
• Molecular Mass: 363.79222
• Monoisotopic Mass: 363.08735036
• SMILES: c1(C(=O)NCCOc2c(Cl)cccc2C)cc(C(=O)O)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C18H18ClNO5/c1-11-4-3-5-15(19)16(11)25-7-6-20-17(21)12-8-13(18(22)23)10-14(9-12)24-2/h3-5,8-10H,6-7H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: CRYPXZQJYGVCMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-chloro-6-methylphenoxy)ethyl]carbamoyl}-5-methoxybenzoic acid
• IUPAC Traditional name: 3-{[2-(2-chloro-6-methylphenoxy)ethyl]carbamoyl}-5-methoxybenzoic acid
• Synonyms: 3-({[2-(2-chloro-6-methylphenoxy)ethyl]amino}carbonyl)-5-methoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.647183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4591585
• LogD (pH = 7.4): -0.01700101
• Log P: 3.3089895
• Molar Refractivity: 94.1507 cm^3
• Polarizability: 35.686237 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.58
• LOG S: -4.91
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7