N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 428422
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N3O2/c1-12-16(13(2)21-20-12)7-9-19-18(22)15-8-10-23-17-6-4-3-5-14(17)11-15/h3-6,15H,7-11H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: LWBTVMCUKLYNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.028935
• LogD (pH = 7.4): 2.0322852
• Log P: 2.0323281
• Molar Refractivity: 90.7878 cm^3
• Polarizability: 34.297993 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -3.64
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4