4-[(5-chloro-2-hydroxyphenyl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 492995
• Molecular Formular: C20H18ClNO3S
• Molecular Mass: 387.87982
• Monoisotopic Mass: 387.06959212
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1c(ccc(c1)Cl)O
• Canonical SMILES: Clc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2O)c1cccs1)O
• InChI: InChI=1S/C20H18ClNO3S/c21-16-3-4-17(23)14(9-16)11-22-5-6-25-20-15(12-22)8-13(10-18(20)24)19-2-1-7-26-19/h1-4,7-10,23-24H,5-6,11-12H2
• InChIKey: UVQUDMLRMNJVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-chloro-2-hydroxyphenyl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(5-chloro-2-hydroxyphenyl)methyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(5-chloro-2-hydroxybenzyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.53
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 4.99

JChem

• Molar Refractivity: 104.5002 cm^3
• Polarizability: 41.418392 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.197011
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3304179
• LogD (pH = 7.4): 4.5238457
• Log P: 4.4450493