2-(3,5-difluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

• ChemBase ID: 358354
• Molecular Formular: C19H16F2N2O
• Molecular Mass: 326.3399464
• Monoisotopic Mass: 326.12306958
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CC(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H16F2N2O/c1-23(19(24)9-13-7-16(20)10-17(21)8-13)12-15-4-2-3-14-11-22-6-5-18(14)15/h2-8,10-11H,9,12H2,1H3
• InChIKey: CNGNLYWBAULTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• IUPAC Traditional name: 2-(3,5-difluorophenyl)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• Synonyms: 2-(3,5-difluorophenyl)-N-(5-isoquinolinylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9235022
• LogD (pH = 7.4): 3.0314658
• Log P: 3.0330849
• Molar Refractivity: 88.3199 cm^3
• Polarizability: 34.398315 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.65
• LOG S: -3.84
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4