7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 739558
• Molecular Formular: C25H25ClN2O4S
• Molecular Mass: 484.995
• Monoisotopic Mass: 484.12235597
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2OCCCC2)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc(OCC2CCCCO2)c2c(c1)CN(CCO2)C(=O)c1scnc1
• InChI: InChI=1S/C25H25ClN2O4S/c26-20-5-3-4-17(11-20)18-10-19-14-28(25(29)23-13-27-16-33-23)7-9-31-24(19)22(12-18)32-15-21-6-1-2-8-30-21/h3-5,10-13,16,21H,1-2,6-9,14-15H2
• InChIKey: ADCTXYGNLGMQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-9-(oxan-2-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-4-(1,3-thiazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4144993
• LogD (pH = 7.4): 4.4145036
• Log P: 4.414504
• Molar Refractivity: 128.289 cm^3
• Polarizability: 50.526756 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.01
• LOG S: -5.86
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5