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

• ChemBase ID: 594121
• Molecular Formular: C20H26FN3O3
• Molecular Mass: 375.4371432
• Monoisotopic Mass: 375.19581993
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H26FN3O3/c1-14-16-10-15(21)4-5-17(16)22-18(14)19(25)24-8-9-27-13-20(26,12-24)11-23-6-2-3-7-23/h4-5,10,22,26H,2-3,6-9,11-13H2,1H3
• InChIKey: SWTHQBCFMLOCOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.77
• LOG S: -3.03
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -1.8188055
• LogD (pH = 7.4): -0.29498816
• Log P: 1.4455
• Molar Refractivity: 101.6381 cm^3
• Polarizability: 39.597904 Å^3
• Polar Surface Area: 68.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.084449
• H Acceptors: 4
• H Donor: 2