4-benzyl-3-ethyl-1-(2-methylpyridine-3-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 391588
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(N1CC(N(C(=O)CC1)Cc1ccccc1)CC)c1c(nccc1)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cccnc1C
• InChI: InChI=1S/C21H25N3O2/c1-3-18-15-23(21(26)19-10-7-12-22-16(19)2)13-11-20(25)24(18)14-17-8-5-4-6-9-17/h4-10,12,18H,3,11,13-15H2,1-2H3
• InChIKey: MVOQDFHWAASQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(2-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(2-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-[(2-methyl-3-pyridinyl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9878464
• LogD (pH = 7.4): 2.0317948
• Log P: 2.0323873
• Molar Refractivity: 101.3504 cm^3
• Polarizability: 38.831623 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.75
• LOG S: -3.26
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4