2-(4-{[5-(2,3-dichlorophenyl)furan-2-yl]methyl}morpholin-3-yl)acetic acid

• ChemBase ID: 635918
• Molecular Formular: C17H17Cl2NO4
• Molecular Mass: 370.22718
• Monoisotopic Mass: 369.05346339
• SMILES: c1(c2c(c(Cl)ccc2)Cl)oc(cc1)CN1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccc(o1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C17H17Cl2NO4/c18-14-3-1-2-13(17(14)19)15-5-4-12(24-15)9-20-6-7-23-10-11(20)8-16(21)22/h1-5,11H,6-10H2,(H,21,22)
• InChIKey: QJKHNVFRLRLBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[5-(2,3-dichlorophenyl)furan-2-yl]methyl}morpholin-3-yl)acetic acid
• IUPAC Traditional name: (4-{[5-(2,3-dichlorophenyl)furan-2-yl]methyl}morpholin-3-yl)acetic acid
• Synonyms: (4-{[5-(2,3-dichlorophenyl)-2-furyl]methyl}-3-morpholinyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6688683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7858117
• LogD (pH = 7.4): 0.43457487
• Log P: 0.7793958
• Molar Refractivity: 91.1436 cm^3
• Polarizability: 36.85579 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -6.45
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 5