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

• ChemBase ID: 865536
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(=O)CCN(C(=O)c2[nH]ccc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H23N3O2/c1-2-16-14-21(19(24)17-9-6-11-20-17)12-10-18(23)22(16)13-15-7-4-3-5-8-15/h3-9,11,16,20H,2,10,12-14H2,1H3
• InChIKey: NZYSNDNOTJXBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(1H-pyrrol-2-ylcarbonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1185746
• LogD (pH = 7.4): 2.1185744
• Log P: 2.1185746
• Molar Refractivity: 93.5521 cm^3
• Polarizability: 35.67629 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.62
• LOG S: -2.1
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4