2-{[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazol-5-yl]formamido}acetic acid

• ChemBase ID: 816858
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC(=O)O)c2)N1CCOCC1
• Canonical SMILES: OC(=O)CNC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C15H18N4O4/c1-18-12-3-2-10(14(22)16-9-13(20)21)8-11(12)17-15(18)19-4-6-23-7-5-19/h2-3,8H,4-7,9H2,1H3,(H,16,22)(H,20,21)
• InChIKey: BKRHQPYRSKCLSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazol-5-yl]formamido}acetic acid
• IUPAC Traditional name: {[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazol-5-yl]formamido}acetic acid
• Synonyms: N-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}glycine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2742577
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3367327
• LogD (pH = 7.4): -2.6940591
• Log P: -0.86958754
• Molar Refractivity: 82.9013 cm^3
• Polarizability: 31.950676 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.25
• LOG S: -2.62
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4