7-(1-benzothiophen-3-yl)-4-(3-hydroxypropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 701468
• Molecular Formular: C20H21NO3S
• Molecular Mass: 355.45064
• Monoisotopic Mass: 355.12421454
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCCO)csc2c1cccc2
• Canonical SMILES: OCCCN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C20H21NO3S/c22-8-3-6-21-7-9-24-20-15(12-21)10-14(11-18(20)23)17-13-25-19-5-2-1-4-16(17)19/h1-2,4-5,10-11,13,22-23H,3,6-9,12H2
• InChIKey: QBBSCOXIXVLZPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.603885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2284026
• LogD (pH = 7.4): 2.8430614
• Log P: 3.174989
• Molar Refractivity: 100.7098 cm^3
• Polarizability: 41.212173 Å^3
• Polar Surface Area: 52.93 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: 3.7
• LOG S: -3.94
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 4