2-{4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]morpholin-3-yl}acetic acid

• ChemBase ID: 842636
• Molecular Formular: C14H16N4O4
• Molecular Mass: 304.30124
• Monoisotopic Mass: 304.11715501
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C14H16N4O4/c19-13(17-5-6-22-9-10(17)7-14(20)21)8-18-15-11-3-1-2-4-12(11)16-18/h1-4,10H,5-9H2,(H,20,21)
• InChIKey: KNBHQWBLHYMBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]morpholin-3-yl}acetic acid
• IUPAC Traditional name: {4-[2-(1,2,3-benzotriazol-2-yl)acetyl]morpholin-3-yl}acetic acid
• Synonyms: [4-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-morpholinyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9237025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4216348
• LogD (pH = 7.4): -3.0399542
• Log P: 0.16123866
• Molar Refractivity: 86.8251 cm^3
• Polarizability: 30.240925 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.13
• LOG S: -2.38
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 4