2-{4-[(butylcarbamoyl)amino]phenyl}-2-(thiomorpholin-4-yl)acetic acid

• ChemBase ID: 840627
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: C(=O)(Nc1ccc(C(N2CCSCC2)C(=O)O)cc1)NCCCC
• Canonical SMILES: CCCCNC(=O)Nc1ccc(cc1)C(C(=O)O)N1CCSCC1
• InChI: InChI=1S/C17H25N3O3S/c1-2-3-8-18-17(23)19-14-6-4-13(5-7-14)15(16(21)22)20-9-11-24-12-10-20/h4-7,15H,2-3,8-12H2,1H3,(H,21,22)(H2,18,19,23)
• InChIKey: PORIBIAJOIOCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(butylcarbamoyl)amino]phenyl}-2-(thiomorpholin-4-yl)acetic acid
• IUPAC Traditional name: {4-[(butylcarbamoyl)amino]phenyl}(thiomorpholin-4-yl)acetic acid
• Synonyms: (4-{[(butylamino)carbonyl]amino}phenyl)(thiomorpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1699661
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.30967265
• LogD (pH = 7.4): -0.33212644
• Log P: -0.30950606
• Molar Refractivity: 98.1007 cm^3
• Polarizability: 37.295975 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.81
• LOG S: -6.23
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7