1-[2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one

• ChemBase ID: 675119
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1(C(=O)CCN(C(=O)C(Oc2cc(Cl)ccc2)C)CC1)CC(C)C
• Canonical SMILES: CC(CN1CCN(CCC1=O)C(=O)C(Oc1cccc(c1)Cl)C)C
• InChI: InChI=1S/C18H25ClN2O3/c1-13(2)12-21-10-9-20(8-7-17(21)22)18(23)14(3)24-16-6-4-5-15(19)11-16/h4-6,11,13-14H,7-10,12H2,1-3H3
• InChIKey: HINWLRQZWHCQLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
• Synonyms: 1-[2-(3-chlorophenoxy)propanoyl]-4-isobutyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.27576
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.53496
• LogD (pH = 7.4): 2.53496
• Log P: 2.53496
• Molar Refractivity: 93.6949 cm^3
• Polarizability: 36.68604 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.09
• LOG S: -1.87
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4