N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase ID: 859944
• Molecular Formular: C18H16F2N2O2
• Molecular Mass: 330.3286464
• Monoisotopic Mass: 330.1179842
• SMILES: c12n(ccc2ccc(c1)C(=O)NCc1c(c(c(cc1)OC)F)F)C
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C18H16F2N2O2/c1-22-8-7-11-3-4-12(9-14(11)22)18(23)21-10-13-5-6-15(24-2)17(20)16(13)19/h3-9H,10H2,1-2H3,(H,21,23)
• InChIKey: ZSHITBIUYVDABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC Traditional name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1-methylindole-6-carboxamide
• Synonyms: N-(2,3-difluoro-4-methoxybenzyl)-1-methyl-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.849936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2222059
• LogD (pH = 7.4): 3.2222059
• Log P: 3.2222059
• Molar Refractivity: 87.5249 cm^3
• Polarizability: 33.40245 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.2
• LOG S: -4.34
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 4