(3S)-3-{[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino}azepan-2-one

• ChemBase ID: 359384
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C16H19N5O2/c1-23-12-7-5-11(6-8-12)14-10-18-21-16(20-14)19-13-4-2-3-9-17-15(13)22/h5-8,10,13H,2-4,9H2,1H3,(H,17,22)(H,19,20,21)/t13-/m0/s1
• InChIKey: JMWCCKUBWZCHKM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino}azepan-2-one
• IUPAC Traditional name: (3S)-3-{[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino}azepan-2-one
• Synonyms: (3S)-3-{[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]amino}-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627821
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0537939
• LogD (pH = 7.4): 1.0515147
• Log P: 1.0539732
• Molar Refractivity: 88.6436 cm^3
• Polarizability: 33.79271 Å^3
• Polar Surface Area: 89.03 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: 1.97
• LOG S: -2.11
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 3