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

• ChemBase ID: 561583
• Molecular Formular: C23H28N4O2S
• Molecular Mass: 424.55902
• Monoisotopic Mass: 424.19329716
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)CN1Cc2c(OC(c3cscc3)C1)cccc2)C
• Canonical SMILES: CN(C(=O)CN1CC(Oc2c(C1)cccc2)c1ccsc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C23H28N4O2S/c1-16-20(17(2)25-24-16)8-10-26(3)23(28)14-27-12-18-6-4-5-7-21(18)29-22(13-27)19-9-11-30-15-19/h4-7,9,11,15,22H,8,10,12-14H2,1-3H3,(H,24,25)
• InChIKey: AAMQMMJXNMCGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6983454
• LogD (pH = 7.4): 2.8393333
• Log P: 2.9167712
• Molar Refractivity: 120.9799 cm^3
• Polarizability: 45.90562 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.94
• LOG S: -5.12
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6