2-(furan-2-yl)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)azepane

• ChemBase ID: 678545
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: C(=O)(c1c(nc(nc1)C)c1ccccc1)N1C(c2occc2)CCCCC1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C22H23N3O2/c1-16-23-15-18(21(24-16)17-9-4-2-5-10-17)22(26)25-13-7-3-6-11-19(25)20-12-8-14-27-20/h2,4-5,8-10,12,14-15,19H,3,6-7,11,13H2,1H3
• InChIKey: HNEBTVLKCYLCQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-(2-methyl-4-phenylpyrimidine-5-carbonyl)azepane
• Synonyms: 2-(2-furyl)-1-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9051757
• LogD (pH = 7.4): 3.9053338
• Log P: 3.905336
• Molar Refractivity: 104.3994 cm^3
• Polarizability: 40.87468 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.61
• LOG S: -4.06
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3