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

• ChemBase ID: 566742
• Molecular Formular: C22H21NO4S
• Molecular Mass: 395.47144
• Monoisotopic Mass: 395.11912916
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)C2OCCC2)C3)csc2c1cccc2
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)C1CCCO1
• InChI: InChI=1S/C22H21NO4S/c24-18-11-14(17-13-28-20-6-2-1-4-16(17)20)10-15-12-23(7-9-27-21(15)18)22(25)19-5-3-8-26-19/h1-2,4,6,10-11,13,19,24H,3,5,7-9,12H2
• InChIKey: GUAJISKSGXQHEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.59799
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4756234
• LogD (pH = 7.4): 3.4729326
• Log P: 3.4756577
• Molar Refractivity: 107.563 cm^3
• Polarizability: 43.891464 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -5.34
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2