3-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-methylpropanamide

• ChemBase ID: 524857
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCC(=O)NC)csc2c1cccc2
• Canonical SMILES: CNC(=O)CCN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C21H22N2O3S/c1-22-20(25)6-7-23-8-9-26-21-15(12-23)10-14(11-18(21)24)17-13-27-19-5-3-2-4-16(17)19/h2-5,10-11,13,24H,6-9,12H2,1H3,(H,22,25)
• InChIKey: MSRLXKJAZLTGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.60642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8032712
• LogD (pH = 7.4): 2.490338
• Log P: 2.8198335
• Molar Refractivity: 107.055 cm^3
• Polarizability: 43.62919 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.66
• LOG S: -5.11
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4