4-(1H-pyrazol-1-yl)-2-[4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]butan-2-ol

• ChemBase ID: 590296
• Molecular Formular: C20H22N4O3S
• Molecular Mass: 398.47868
• Monoisotopic Mass: 398.14126158
• SMILES: N1(C(=O)c2scnc2)Cc2cc(C(CCn3nccc3)(O)C)ccc2OCC1
• Canonical SMILES: O=C(c1cncs1)N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C
• InChI: InChI=1S/C20H22N4O3S/c1-20(26,5-8-24-7-2-6-22-24)16-3-4-17-15(11-16)13-23(9-10-27-17)19(25)18-12-21-14-28-18/h2-4,6-7,11-12,14,26H,5,8-10,13H2,1H3
• InChIKey: FIZQELNNEAKWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)-2-[4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]butan-2-ol
• IUPAC Traditional name: 4-(pyrazol-1-yl)-2-[4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]butan-2-ol
• Synonyms: 4-(1H-pyrazol-1-yl)-2-[4-(1,3-thiazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.252943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3201416
• LogD (pH = 7.4): 1.3202802
• Log P: 1.320282
• Molar Refractivity: 118.0112 cm^3
• Polarizability: 40.370605 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -4.38
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5