1-ethyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 507717
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N2CCN(CCC2)CCCc2ccccc2)cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-2-24-15-11-20(18-21(24)26)22(27)25-14-7-13-23(16-17-25)12-6-10-19-8-4-3-5-9-19/h3-5,8-9,11,15,18H,2,6-7,10,12-14,16-17H2,1H3
• InChIKey: IYQRZFDNSHPDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-[4-(3-phenylpropyl)-1,4-diazepane-1-carbonyl]pyridin-2-one
• Synonyms: 1-ethyl-4-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.912256
• LogD (pH = 7.4): 0.8201682
• Log P: 2.0375917
• Molar Refractivity: 110.1895 cm^3
• Polarizability: 41.723682 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.19
• LOG S: -3.75
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 6