4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one

• ChemBase ID: 784396
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)NC(=O)NC1
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4O2/c23-17(16-12-19-18(24)20-16)22-7-3-6-21(8-9-22)15-10-13-4-1-2-5-14(13)11-15/h1-2,4-5,15-16H,3,6-12H2,(H2,19,20,24)
• InChIKey: PKNBAHYGHYBYHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
• IUPAC Traditional name: 4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]imidazolidin-2-one
• Synonyms: 4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.462752
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6611612
• LogD (pH = 7.4): -0.92124856
• Log P: 0.26221165
• Molar Refractivity: 91.6754 cm^3
• Polarizability: 35.172825 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.87
• LOG S: -2.34
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2