1-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethan-1-one

• ChemBase ID: 437757
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)COC)CC(CN(C2Cc3c(C2)cccc3)CC1)O
• Canonical SMILES: COCC(=O)N1CCN(CC(C1)O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O3/c1-22-12-17(21)19-7-6-18(10-16(20)11-19)15-8-13-4-2-3-5-14(13)9-15/h2-5,15-16,20H,6-12H2,1H3
• InChIKey: QKWIBTLAJRBECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-(methoxyacetyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0084522
• LogD (pH = 7.4): -0.23545696
• Log P: 0.5725168
• Molar Refractivity: 85.0727 cm^3
• Polarizability: 33.022346 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.39
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3