2-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}-2-(thiomorpholin-4-yl)acetic acid

• ChemBase ID: 597149
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: c1(C(N2CCSCC2)C(=O)O)cc(c(NC(=O)NCC)cc1)OC
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1OC)C(N1CCSCC1)C(=O)O
• InChI: InChI=1S/C16H23N3O4S/c1-3-17-16(22)18-12-5-4-11(10-13(12)23-2)14(15(20)21)19-6-8-24-9-7-19/h4-5,10,14H,3,6-9H2,1-2H3,(H,20,21)(H2,17,18,22)
• InChIKey: ZIKBTIVKWLNYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}-2-(thiomorpholin-4-yl)acetic acid
• IUPAC Traditional name: {4-[(ethylcarbamoyl)amino]-3-methoxyphenyl}(thiomorpholin-4-yl)acetic acid
• Synonyms: (4-{[(ethylamino)carbonyl]amino}-3-methoxyphenyl)(thiomorpholin-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.4901406
• Log P: -1.4304821
• Molar Refractivity: 95.4389 cm^3
• Polarizability: 36.163837 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 1.046055
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4310226

供应商提供(Chembridge)

• Log P: 1.65
• LOG S: -5.26
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3