N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 539623
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C(=O)(NCc1nc(cc(n1)C)C)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H21N3O2/c1-12-9-13(2)21-17(20-12)11-19-18(22)15-7-8-23-16-6-4-3-5-14(16)10-15/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: FDUFJVARUJQVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.021545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.022744
• LogD (pH = 7.4): 2.0230415
• Log P: 2.0230463
• Molar Refractivity: 87.9622 cm^3
• Polarizability: 33.862206 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.28
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3