N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-1H-indole-5-carboxamide

• ChemBase ID: 567920
• Molecular Formular: C24H23N3O2S
• Molecular Mass: 417.52332
• Monoisotopic Mass: 417.15109799
• SMILES: O1C(c2cscc2)CN(Cc2c1cccc2)CCNC(=O)c1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)NCCN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C24H23N3O2S/c28-24(18-5-6-21-17(13-18)7-9-25-21)26-10-11-27-14-19-3-1-2-4-22(19)29-23(15-27)20-8-12-30-16-20/h1-9,12-13,16,23,25H,10-11,14-15H2,(H,26,28)
• InChIKey: YRPMAZGBJVCVNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-1H-indole-5-carboxamide
• IUPAC Traditional name: N-{2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-1H-indole-5-carboxamide
• Synonyms: N-{2-[2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-1H-indole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.929393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.598245
• LogD (pH = 7.4): 3.9741838
• Log P: 4.1249275
• Molar Refractivity: 119.6341 cm^3
• Polarizability: 46.882946 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.42
• LOG S: -6.29
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5