1-(2-chloro-6-methylphenyl)-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea

• ChemBase ID: 341436
• Molecular Formular: C18H26ClN3O2
• Molecular Mass: 351.87094
• Monoisotopic Mass: 351.17135477
• SMILES: C(=O)(Nc1c(Cl)cccc1C)NC1(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(NC1(CCCC1)CN1CCOCC1)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C18H26ClN3O2/c1-14-5-4-6-15(19)16(14)20-17(23)21-18(7-2-3-8-18)13-22-9-11-24-12-10-22/h4-6H,2-3,7-13H2,1H3,(H2,20,21,23)
• InChIKey: GEKZKFUQUPEMPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-methylphenyl)-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea
• IUPAC Traditional name: 1-(2-chloro-6-methylphenyl)-3-[1-(morpholin-4-ylmethyl)cyclopentyl]urea
• Synonyms: N-(2-chloro-6-methylphenyl)-N'-[1-(morpholin-4-ylmethyl)cyclopentyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.239877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7509834
• LogD (pH = 7.4): 3.1403663
• Log P: 3.2971675
• Molar Refractivity: 97.7368 cm^3
• Polarizability: 37.33378 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -4.3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4