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

• ChemBase ID: 473393
• Molecular Formular: C21H18N2O2S2
• Molecular Mass: 394.50982
• Monoisotopic Mass: 394.08096983
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2ncsc2)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cscn1)c1csc2c1cccc2
• InChI: InChI=1S/C21H18N2O2S2/c24-19-8-14(18-12-27-20-4-2-1-3-17(18)20)7-15-9-23(5-6-25-21(15)19)10-16-11-26-13-22-16/h1-4,7-8,11-13,24H,5-6,9-10H2
• InChIKey: CCKKYKASGFUJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.599415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.92872
• LogD (pH = 7.4): 4.2606573
• Log P: 4.269869
• Molar Refractivity: 108.8509 cm^3
• Polarizability: 44.256577 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -4.68
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3