1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepan-6-ol

• ChemBase ID: 429278
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: O1c2c(CC1(C)C)cc(CN1CC(O)CNCC1)cc2
• Canonical SMILES: OC1CNCCN(C1)Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-16(2)8-13-7-12(3-4-15(13)20-16)10-18-6-5-17-9-14(19)11-18/h3-4,7,14,17,19H,5-6,8-11H2,1-2H3
• InChIKey: LTPXIQPFXNFCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,4-diazepan-6-ol
• Synonyms: 1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 31.552814 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.5246725
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7370083
• LogD (pH = 7.4): -0.7541796
• Log P: 1.3277482
• Molar Refractivity: 80.1484 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -1.69