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

• ChemBase ID: 555782
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(n(ncc1)CCCNC(=O)C1Cc2c(OCC1)cccc2)C1CC1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H25N3O2/c24-20(17-9-13-25-19-5-2-1-4-16(19)14-17)21-10-3-12-23-18(8-11-22-23)15-6-7-15/h1-2,4-5,8,11,15,17H,3,6-7,9-10,12-14H2,(H,21,24)
• InChIKey: SONQLIXQPQARAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5114155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2966619
• LogD (pH = 7.4): 2.296946
• Log P: 2.2969496
• Molar Refractivity: 108.1925 cm^3
• Polarizability: 37.332447 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.11
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6