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

• ChemBase ID: 507699
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1([nH]nc(c1)CN(C(=O)CN1Cc2c(OCC1)cccc2)C)C1CC1
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-22(12-16-10-17(21-20-16)14-6-7-14)19(24)13-23-8-9-25-18-5-3-2-4-15(18)11-23/h2-5,10,14H,6-9,11-13H2,1H3,(H,20,21)
• InChIKey: MUOJIRBZSKLIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55588096
• LogD (pH = 7.4): 1.4025174
• Log P: 1.4372989
• Molar Refractivity: 96.916 cm^3
• Polarizability: 37.015354 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.98
• LOG S: -3.37
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5