2-(4-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}morpholin-3-yl)acetic acid

• ChemBase ID: 406811
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: n1(cc(c2c1cccc2)SCC(=O)N1C(CC(=O)O)COCC1)C
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H20N2O4S/c1-18-9-15(13-4-2-3-5-14(13)18)24-11-16(20)19-6-7-23-10-12(19)8-17(21)22/h2-5,9,12H,6-8,10-11H2,1H3,(H,21,22)
• InChIKey: AUUXYFSKSHDINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetyl}morpholin-3-yl)acetic acid
• IUPAC Traditional name: (4-{2-[(1-methylindol-3-yl)sulfanyl]acetyl}morpholin-3-yl)acetic acid
• Synonyms: (4-{[(1-methyl-1H-indol-3-yl)thio]acetyl}-3-morpholinyl)acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.35

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.1499987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.0788938
• LogD (pH = 7.4): -1.7796242
• Log P: 1.2872226
• Molar Refractivity: 92.1766 cm^3
• Polarizability: 36.765274 Å^3
• Polar Surface Area: 71.77 Å^2