N-cyclopentyl-N'-[(2-fluorophenyl)methyl]-N'-(1-methoxypropan-2-yl)butanediamide

• ChemBase ID: 496655
• Molecular Formular: C20H29FN2O3
• Molecular Mass: 364.4542632
• Monoisotopic Mass: 364.21622102
• SMILES: N(Cc1c(F)cccc1)(C(=O)CCC(=O)NC1CCCC1)C(COC)C
• Canonical SMILES: COCC(N(C(=O)CCC(=O)NC1CCCC1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H29FN2O3/c1-15(14-26-2)23(13-16-7-3-6-10-18(16)21)20(25)12-11-19(24)22-17-8-4-5-9-17/h3,6-7,10,15,17H,4-5,8-9,11-14H2,1-2H3,(H,22,24)
• InChIKey: RTYNRDHUHXHDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-[(2-fluorophenyl)methyl]-N'-(1-methoxypropan-2-yl)butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-[(2-fluorophenyl)methyl]-N'-(1-methoxypropan-2-yl)succinamide
• Synonyms: N'-cyclopentyl-N-(2-fluorobenzyl)-N-(2-methoxy-1-methylethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.074456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2501364
• LogD (pH = 7.4): 2.2501364
• Log P: 2.2501364
• Molar Refractivity: 98.576 cm^3
• Polarizability: 38.17007 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.39
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9