3-{2-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase ID: 627065
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C1(=O)N(CC(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CN1CCOC1=O
• InChI: InChI=1S/C19H25N3O3/c23-18(14-22-10-11-25-19(22)24)21-7-3-6-20(8-9-21)17-12-15-4-1-2-5-16(15)13-17/h1-2,4-5,17H,3,6-14H2
• InChIKey: KPXOLQHJEFWXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.3754
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9835362
• LogD (pH = 7.4): -0.26316562
• Log P: 1.003092
• Molar Refractivity: 94.877 cm^3
• Polarizability: 36.57486 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.98
• LOG S: -3.4
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3