2-[4-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetyl)morpholin-3-yl]acetic acid

• ChemBase ID: 426331
• Molecular Formular: C15H18ClNO4S
• Molecular Mass: 343.82572
• Monoisotopic Mass: 343.06450674
• SMILES: N1(C(CC(=O)O)COCC1)C(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C15H18ClNO4S/c16-13-4-2-1-3-11(13)9-22-10-14(18)17-5-6-21-8-12(17)7-15(19)20/h1-4,12H,5-10H2,(H,19,20)
• InChIKey: OWXJCKJNOQWTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetyl)morpholin-3-yl]acetic acid
• IUPAC Traditional name: [4-(2-{[(2-chlorophenyl)methyl]sulfanyl}acetyl)morpholin-3-yl]acetic acid
• Synonyms: (4-{[(2-chlorobenzyl)thio]acetyl}morpholin-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0120077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3136842
• LogD (pH = 7.4): -1.3405012
• Log P: 1.811641
• Molar Refractivity: 85.7348 cm^3
• Polarizability: 33.602688 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.24
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6