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

• ChemBase ID: 452571
• Molecular Formular: C25H26N4O3
• Molecular Mass: 430.49894
• Monoisotopic Mass: 430.20049071
• SMILES: c1(C(=O)N2Cc3cc(C(CCn4nccc4)(O)C)ccc3OCC2)c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C
• InChI: InChI=1S/C25H26N4O3/c1-25(31,9-12-29-11-4-10-27-29)19-7-8-23-18(15-19)17-28(13-14-32-23)24(30)21-16-26-22-6-3-2-5-20(21)22/h2-8,10-11,15-16,26,31H,9,12-14,17H2,1H3
• InChIKey: NBWYSQXPLPNGSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3039255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6276758
• LogD (pH = 7.4): 2.6278095
• Log P: 2.6278117
• Molar Refractivity: 134.1052 cm^3
• Polarizability: 47.73401 Å^3
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.89
• LOG S: -6.42
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 5