4-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)-1,4-oxazepan-6-ol

• ChemBase ID: 421451
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: [nH]1c2c(c3c1cc(C(=O)N1CC(O)COCC1)cc3)CCCC2
• Canonical SMILES: OC1COCCN(C1)C(=O)c1ccc2c(c1)[nH]c1c2CCCC1
• InChI: InChI=1S/C18H22N2O3/c21-13-10-20(7-8-23-11-13)18(22)12-5-6-15-14-3-1-2-4-16(14)19-17(15)9-12/h5-6,9,13,19,21H,1-4,7-8,10-11H2
• InChIKey: QQMOVUBAPIQFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3,4,9-tetrahydro-1H-carbazole-7-carbonyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-(6,7,8,9-tetrahydro-5H-carbazole-2-carbonyl)-1,4-oxazepan-6-ol
• Synonyms: 4-(2,3,4,9-tetrahydro-1H-carbazol-7-ylcarbonyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.072074
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7375126
• LogD (pH = 7.4): 1.7375126
• Log P: 1.7375127
• Molar Refractivity: 88.567 cm^3
• Polarizability: 34.63231 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.85
• LOG S: -2.22
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 1