N-({4-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]azepan-4-yl}methyl)morpholine-4-carboxamide

• ChemBase ID: 826012
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: C(=O)(N1CCOCC1)NCC1(CCN(C/C=C/c2ccccc2)CCC1)O
• Canonical SMILES: O=C(N1CCOCC1)NCC1(O)CCCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H31N3O3/c25-20(24-14-16-27-17-15-24)22-18-21(26)9-5-12-23(13-10-21)11-4-8-19-6-2-1-3-7-19/h1-4,6-8,26H,5,9-18H2,(H,22,25)/b8-4+
• InChIKey: IUMJEVRXAFIWNC-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]azepan-4-yl}methyl)morpholine-4-carboxamide
• IUPAC Traditional name: N-({4-hydroxy-1-[(2E)-3-phenylprop-2-en-1-yl]azepan-4-yl}methyl)morpholine-4-carboxamide
• Synonyms: N-({4-hydroxy-1-[(2E)-3-phenyl-2-propen-1-yl]-4-azepanyl}methyl)-4-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7606577
• LogD (pH = 7.4): -0.031860504
• Log P: 1.2009182
• Molar Refractivity: 108.116 cm^3
• Polarizability: 41.50848 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -2.98
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5