2-{[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)phenyl]amino}acetic acid

• ChemBase ID: 587406
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: C(=O)(N1Cc2c(OCCC1)c(OC)ccc2)c1c(NCC(=O)O)cccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccccc1NCC(=O)O
• InChI: InChI=1S/C20H22N2O5/c1-26-17-9-4-6-14-13-22(10-5-11-27-19(14)17)20(25)15-7-2-3-8-16(15)21-12-18(23)24/h2-4,6-9,21H,5,10-13H2,1H3,(H,23,24)
• InChIKey: CIGXXNNXIGQALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)phenyl]amino}acetic acid
• Synonyms: ({2-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]phenyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.765814
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.43416527
• LogD (pH = 7.4): -1.1075807
• Log P: 2.169565
• Molar Refractivity: 101.6436 cm^3
• Polarizability: 37.95732 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -4.07
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5