2-[(3-{[2-(3-methoxyphenyl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 746578
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-24-16-7-2-4-13(10-16)8-9-19-18(23)14-5-3-6-15(11-14)20-12-17(21)22/h2-7,10-11,20H,8-9,12H2,1H3,(H,19,23)(H,21,22)
• InChIKey: YITXBGWOXWCDDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[2-(3-methoxyphenyl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{[2-(3-methoxyphenyl)ethyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[3-({[2-(3-methoxyphenyl)ethyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3219087
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.140871
• LogD (pH = 7.4): -1.3850049
• Log P: 1.1213276
• Molar Refractivity: 92.1423 cm^3
• Polarizability: 34.30447 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.19
• LOG S: -3.46
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8