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

• ChemBase ID: 568198
• Molecular Formular: C19H19NO3S
• Molecular Mass: 341.42406
• Monoisotopic Mass: 341.10856447
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCO)csc2c1cccc2
• Canonical SMILES: OCCN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C19H19NO3S/c21-7-5-20-6-8-23-19-14(11-20)9-13(10-17(19)22)16-12-24-18-4-2-1-3-15(16)18/h1-4,9-10,12,21-22H,5-8,11H2
• InChIKey: OSMYSFQPKMAPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4802655
• LogD (pH = 7.4): 2.9251676
• Log P: 3.115029
• Molar Refractivity: 95.8444 cm^3
• Polarizability: 39.366394 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.35
• LOG S: -4.4
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3