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

• ChemBase ID: 390009
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: N1(Cc2c(OC(c3cscc3)C1)ccc(c2)C)CC(=O)NCCCn1nccc1
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1ccsc1)NCCCn1cccn1
• InChI: InChI=1S/C22H26N4O2S/c1-17-4-5-20-19(12-17)13-25(14-21(28-20)18-6-11-29-16-18)15-22(27)23-7-2-9-26-10-3-8-24-26/h3-6,8,10-12,16,21H,2,7,9,13-15H2,1H3,(H,23,27)
• InChIKey: ULGBQGGRUQICAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.213978
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7146571
• LogD (pH = 7.4): 2.783707
• Log P: 2.8478074
• Molar Refractivity: 126.186 cm^3
• Polarizability: 44.148003 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: 3.82
• LOG S: -5.17
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7