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

• ChemBase ID: 511954
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n1(ncc(c1)CNC(=O)C1Cc2c(OCC1)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-22(20-10-11-27-21-9-5-4-8-19(21)12-20)23-13-18-14-24-25(16-18)15-17-6-2-1-3-7-17/h1-9,14,16,20H,10-13,15H2,(H,23,26)
• InChIKey: ISVLRTNTLFWKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.290606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2608166
• LogD (pH = 7.4): 3.2608838
• Log P: 3.2608848
• Molar Refractivity: 116.1202 cm^3
• Polarizability: 40.28589 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -4.12
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5