2-(4-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}morpholin-3-yl)acetic acid

• ChemBase ID: 453676
• Molecular Formular: C16H17N3O5S
• Molecular Mass: 363.38828
• Monoisotopic Mass: 363.08889166
• SMILES: C(=O)(N1C(CC(=O)O)COCC1)c1oc(cc1)CSc1ncccn1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C16H17N3O5S/c20-14(21)8-11-9-23-7-6-19(11)15(22)13-3-2-12(24-13)10-25-16-17-4-1-5-18-16/h1-5,11H,6-10H2,(H,20,21)
• InChIKey: FJCBVJVAJVLYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}morpholin-3-yl)acetic acid
• IUPAC Traditional name: (4-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}morpholin-3-yl)acetic acid
• Synonyms: (4-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}morpholin-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.085768
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7732756
• LogD (pH = 7.4): -2.4530358
• Log P: 0.65602916
• Molar Refractivity: 90.9119 cm^3
• Polarizability: 34.4342 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.26
• LOG S: -3.38
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 6