4-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-ol

• ChemBase ID: 863136
• Molecular Formular: C15H17ClN2O3
• Molecular Mass: 308.76008
• Monoisotopic Mass: 308.09277009
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C15H17ClN2O3/c1-9-12-6-10(16)2-3-13(12)17-14(9)15(20)18-4-5-21-8-11(19)7-18/h2-3,6,11,17,19H,4-5,7-8H2,1H3
• InChIKey: AEHJBBSAKBCUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-(5-chloro-3-methyl-1H-indole-2-carbonyl)-1,4-oxazepan-6-ol
• Synonyms: 4-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.315107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5586319
• LogD (pH = 7.4): 1.5586315
• Log P: 1.558632
• Molar Refractivity: 80.7768 cm^3
• Polarizability: 31.807411 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: 0.04
• LOG S: -2.8
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 1