3-{2-[cyclopentyl(methyl)amino]ethyl}-1-(3-fluoro-4-methylphenyl)-3-methylurea

• ChemBase ID: 550630
• Molecular Formular: C17H26FN3O
• Molecular Mass: 307.4062432
• Monoisotopic Mass: 307.20599069
• SMILES: C(=O)(Nc1cc(c(cc1)C)F)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)Nc1ccc(c(c1)F)C)C
• InChI: InChI=1S/C17H26FN3O/c1-13-8-9-14(12-16(13)18)19-17(22)21(3)11-10-20(2)15-6-4-5-7-15/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,19,22)
• InChIKey: GAHHCJZIYUUVOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[cyclopentyl(methyl)amino]ethyl}-1-(3-fluoro-4-methylphenyl)-3-methylurea
• IUPAC Traditional name: 3-{2-[cyclopentyl(methyl)amino]ethyl}-1-(3-fluoro-4-methylphenyl)-3-methylurea
• Synonyms: N-{2-[cyclopentyl(methyl)amino]ethyl}-N'-(3-fluoro-4-methylphenyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.271893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.004091941
• LogD (pH = 7.4): 1.3811853
• Log P: 3.3542325
• Molar Refractivity: 89.081 cm^3
• Polarizability: 33.294456 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -4.41
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5