[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

• ChemBase ID: 475072
• Molecular Formular: C19H21NO3S
• Molecular Mass: 343.43994
• Monoisotopic Mass: 343.12421454
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C19H21NO3S/c21-12-13-5-6-16-15(9-13)11-20(7-8-23-16)19(22)18-10-14-3-1-2-4-17(14)24-18/h5-6,9-10,21H,1-4,7-8,11-12H2
• InChIKey: FLHZDHQGBHGHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
• IUPAC Traditional name: [4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methanol
• Synonyms: [4-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3967404
• LogD (pH = 7.4): 3.3967404
• Log P: 3.3967404
• Molar Refractivity: 95.1627 cm^3
• Polarizability: 35.837635 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -4.05
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2