N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide

• ChemBase ID: 344959
• Molecular Formular: C27H28N4O2S
• Molecular Mass: 472.60182
• Monoisotopic Mass: 472.19329716
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)CC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C27H28N4O2S/c1-20-7-8-25-24(11-20)16-30(17-26(33-25)23-9-10-34-19-23)18-27(32)28-12-22-13-29-31(15-22)14-21-5-3-2-4-6-21/h2-11,13,15,19,26H,12,14,16-18H2,1H3,(H,28,32)
• InChIKey: ZDASDWNPBBXVRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4101465
• LogD (pH = 7.4): 4.385432
• Log P: 4.435073
• Molar Refractivity: 146.4568 cm^3
• Polarizability: 51.81134 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.83
• LOG S: -6.54
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7