7-(3-chlorophenyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 793980
• Molecular Formular: C20H17ClN2O3S
• Molecular Mass: 400.87858
• Monoisotopic Mass: 400.06484109
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H17ClN2O3S/c1-12-22-17(11-27-12)20(25)23-5-6-26-19-15(10-23)7-14(9-18(19)24)13-3-2-4-16(21)8-13/h2-4,7-9,11,24H,5-6,10H2,1H3
• InChIKey: TYXHSVWKIUJCQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3-chlorophenyl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3-chlorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640599
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7818935
• LogD (pH = 7.4): 3.7794564
• Log P: 3.7819276
• Molar Refractivity: 105.2356 cm^3
• Polarizability: 41.196457 Å^3
• Polar Surface Area: 62.66 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: 2.08
• LOG S: -3.9
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2