1-[4-(dimethyl-1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol

• ChemBase ID: 560054
• Molecular Formular: C29H28N2O3S
• Molecular Mass: 484.60922
• Monoisotopic Mass: 484.18206377
• SMILES: c1(C(=O)N2Cc3cc(C(C(c4ccccc4)c4ccccc4)O)ccc3OCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCOc2c(C1)cc(cc2)C(C(c1ccccc1)c1ccccc1)O)C
• InChI: InChI=1S/C29H28N2O3S/c1-19-28(35-20(2)30-19)29(33)31-15-16-34-25-14-13-23(17-24(25)18-31)27(32)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,17,26-27,32H,15-16,18H2,1-2H3
• InChIKey: WEIJJICFIPHQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethyl-1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2,2-diphenylethan-1-ol
• IUPAC Traditional name: 1-[4-(dimethyl-1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2,2-diphenylethanol
• Synonyms: 1-{4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2,2-diphenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5164223
• LogD (pH = 7.4): 4.5165095
• Log P: 4.5165105
• Molar Refractivity: 138.4816 cm^3
• Polarizability: 52.934605 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.8
• LOG S: -5.81
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5