1-(3-chlorobenzoyl)-4-propyl-1,4-diazepan-5-one

• ChemBase ID: 576441
• Molecular Formular: C15H19ClN2O2
• Molecular Mass: 294.77656
• Monoisotopic Mass: 294.11350554
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCC)c1cc(Cl)ccc1
• Canonical SMILES: CCCN1CCN(CCC1=O)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C15H19ClN2O2/c1-2-7-17-9-10-18(8-6-14(17)19)15(20)12-4-3-5-13(16)11-12/h3-5,11H,2,6-10H2,1H3
• InChIKey: WMIIKNUYZUPLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorobenzoyl)-4-propyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(3-chlorobenzoyl)-4-propyl-1,4-diazepan-5-one
• Synonyms: 1-(3-chlorobenzoyl)-4-propyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9384937
• LogD (pH = 7.4): 1.9384938
• Log P: 1.9384938
• Molar Refractivity: 79.4378 cm^3
• Polarizability: 30.264898 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.71
• LOG S: -1.96
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1