N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide

• ChemBase ID: 486069
• Molecular Formular: C22H25N5O2S
• Molecular Mass: 423.5312
• Monoisotopic Mass: 423.17289607
• SMILES: n1(c(nnc1)SCCNC(=O)CN1Cc2c(OC(C1)c1ccccc1)cccc2)C
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccccc1)NCCSc1nncn1C
• InChI: InChI=1S/C22H25N5O2S/c1-26-16-24-25-22(26)30-12-11-23-21(28)15-27-13-18-9-5-6-10-19(18)29-20(14-27)17-7-3-2-4-8-17/h2-10,16,20H,11-15H2,1H3,(H,23,28)
• InChIKey: HKADDUMNWPCMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
• Synonyms: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.091987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1437067
• LogD (pH = 7.4): 2.2014961
• Log P: 2.2636602
• Molar Refractivity: 120.7733 cm^3
• Polarizability: 45.850376 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.37
• LOG S: -5.07
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7