N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-methyloxolane-2-carboxamide

• ChemBase ID: 822406
• Molecular Formular: C22H23ClN2O2
• Molecular Mass: 382.88322
• Monoisotopic Mass: 382.14480567
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1(OCCC1)C)Cl)c1ccccc1
• Canonical SMILES: Clc1cc(CNC(=O)C2(C)CCCO2)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C22H23ClN2O2/c1-14-18-12-17(23)11-16(13-24-21(26)22(2)9-6-10-27-22)20(18)25-19(14)15-7-4-3-5-8-15/h3-5,7-8,11-12,25H,6,9-10,13H2,1-2H3,(H,24,26)
• InChIKey: LMRSBVQIOVXCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-methyloxolane-2-carboxamide
• IUPAC Traditional name: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-methyloxolane-2-carboxamide
• Synonyms: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-methyltetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.617079
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.5777135
• LogD (pH = 7.4): 4.5777135
• Log P: 4.5777135
• Molar Refractivity: 108.3744 cm^3
• Polarizability: 44.18247 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.09
• LOG S: -5.48
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 4