2-[4-(2-benzyl-1,3-thiazole-4-carbonyl)morpholin-3-yl]acetic acid

• ChemBase ID: 710936
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: c1(C(=O)N2C(CC(=O)O)COCC2)nc(sc1)Cc1ccccc1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H18N2O4S/c20-16(21)9-13-10-23-7-6-19(13)17(22)14-11-24-15(18-14)8-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,20,21)
• InChIKey: PZQYCWOKHUIPGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-benzyl-1,3-thiazole-4-carbonyl)morpholin-3-yl]acetic acid
• IUPAC Traditional name: [4-(2-benzyl-1,3-thiazole-4-carbonyl)morpholin-3-yl]acetic acid
• Synonyms: {4-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-3-morpholinyl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0126224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3320645
• LogD (pH = 7.4): -1.3223054
• Log P: 1.8295486
• Molar Refractivity: 88.4575 cm^3
• Polarizability: 33.918835 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -3.19
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5