N-(1H-1,2,3-benzotriazol-4-yl)-2-[4-(3-hydroxybenzoyl)morpholin-3-yl]acetamide

• ChemBase ID: 823421
• Molecular Formular: C19H19N5O4
• Molecular Mass: 381.38526
• Monoisotopic Mass: 381.14370411
• SMILES: N1(C(=O)c2cc(O)ccc2)C(CC(=O)Nc2c3nn[nH]c3ccc2)COCC1
• Canonical SMILES: O=C(Nc1cccc2c1nn[nH]2)CC1COCCN1C(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H19N5O4/c25-14-4-1-3-12(9-14)19(27)24-7-8-28-11-13(24)10-17(26)20-15-5-2-6-16-18(15)22-23-21-16/h1-6,9,13,25H,7-8,10-11H2,(H,20,26)(H,21,22,23)
• InChIKey: CQMYOXMNUSWNFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,3-benzotriazol-4-yl)-2-[4-(3-hydroxybenzoyl)morpholin-3-yl]acetamide
• IUPAC Traditional name: N-(1H-1,2,3-benzotriazol-4-yl)-2-[4-(3-hydroxybenzoyl)morpholin-3-yl]acetamide
• Synonyms: N-1H-1,2,3-benzotriazol-4-yl-2-[4-(3-hydroxybenzoyl)-3-morpholinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.345392
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.285664
• LogD (pH = 7.4): 1.2394063
• Log P: 1.2862738
• Molar Refractivity: 102.7168 cm^3
• Polarizability: 39.042564 Å^3
• Polar Surface Area: 120.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.27
• LOG S: -2.48
• Polar Surface Area: 120.44 Å^2
• Rotatable Bonds: 4