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

• ChemBase ID: 404060
• Molecular Formular: C25H24N4O2S
• Molecular Mass: 444.54866
• Monoisotopic Mass: 444.16199703
• SMILES: N1(Cc2c(OC(c3cscc3)C1)cccc2)CC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cccc2)c1ccsc1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H24N4O2S/c30-25(26-14-19-5-3-7-22(13-19)29-11-4-10-27-29)17-28-15-20-6-1-2-8-23(20)31-24(16-28)21-9-12-32-18-21/h1-13,18,24H,14-17H2,(H,26,30)
• InChIKey: MXGHNBAIPGBWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8154826
• LogD (pH = 7.4): 3.8037088
• Log P: 3.8551369
• Molar Refractivity: 126.2613 cm^3
• Polarizability: 48.963356 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.35
• LOG S: -5.93
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6