1-(3-butoxyphenyl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea

• ChemBase ID: 859491
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1cc(OCCCC)ccc1)C)C1CCCC1
• Canonical SMILES: CCCCOc1cccc(c1)NC(=O)N(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C22H33N3O3/c1-3-4-12-28-20-11-7-8-18(14-20)23-22(27)24(2)15-17-13-21(26)25(16-17)19-9-5-6-10-19/h7-8,11,14,17,19H,3-6,9-10,12-13,15-16H2,1-2H3,(H,23,27)
• InChIKey: FHMAUOCSTFMNST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-butoxyphenyl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• IUPAC Traditional name: 1-(3-butoxyphenyl)-3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• Synonyms: N'-(3-butoxyphenyl)-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.025108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9781868
• LogD (pH = 7.4): 2.9781861
• Log P: 2.978187
• Molar Refractivity: 111.3359 cm^3
• Polarizability: 42.555122 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.89
• LOG S: -5.35
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8