3-[7-(1-benzothiophen-3-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide

• ChemBase ID: 860180
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: c1(c2cc3c(c(c2)OC)OCCN(C3)CCC(=O)N)csc2c1cccc2
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCC(=O)N)c1csc2c1cccc2
• InChI: InChI=1S/C21H22N2O3S/c1-25-18-11-14(17-13-27-19-5-3-2-4-16(17)19)10-15-12-23(7-6-20(22)24)8-9-26-21(15)18/h2-5,10-11,13H,6-9,12H2,1H3,(H2,22,24)
• InChIKey: CNAVQECJWPTYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(1-benzothiophen-3-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide
• IUPAC Traditional name: 3-[7-(1-benzothiophen-3-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
• Synonyms: 3-[7-(1-benzothien-3-yl)-9-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.880797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55854297
• LogD (pH = 7.4): 2.294711
• Log P: 2.8590786
• Molar Refractivity: 106.6406 cm^3
• Polarizability: 43.702785 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -5.09
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5