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

• ChemBase ID: 386995
• Molecular Formular: C21H24N4O2S2
• Molecular Mass: 428.57086
• Monoisotopic Mass: 428.13406803
• SMILES: c1(n(ccn1)C)SCCNC(=O)CN1Cc2c(OC(c3cscc3)C1)cccc2
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccsc1)NCCSc1nccn1C
• InChI: InChI=1S/C21H24N4O2S2/c1-24-9-7-23-21(24)29-11-8-22-20(26)14-25-12-16-4-2-3-5-18(16)27-19(13-25)17-6-10-28-15-17/h2-7,9-10,15,19H,8,11-14H2,1H3,(H,22,26)
• InChIKey: DGEHSWWVDZHSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065669
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0589983
• LogD (pH = 7.4): 2.9752243
• Log P: 3.0045538
• Molar Refractivity: 117.6629 cm^3
• Polarizability: 45.381252 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.55
• LOG S: -5.4
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7