1-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-(quinolin-6-yl)urea

• ChemBase ID: 681659
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: C(=O)(Nc1cc2c(nccc2)cc1)NCC(COC1CCCCC1)O
• Canonical SMILES: OC(CNC(=O)Nc1ccc2c(c1)cccn2)COC1CCCCC1
• InChI: InChI=1S/C19H25N3O3/c23-16(13-25-17-6-2-1-3-7-17)12-21-19(24)22-15-8-9-18-14(11-15)5-4-10-20-18/h4-5,8-11,16-17,23H,1-3,6-7,12-13H2,(H2,21,22,24)
• InChIKey: CHAQYNDBOVELBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-(quinolin-6-yl)urea
• IUPAC Traditional name: 1-[3-(cyclohexyloxy)-2-hydroxypropyl]-3-(quinolin-6-yl)urea
• Synonyms: N-[3-(cyclohexyloxy)-2-hydroxypropyl]-N'-quinolin-6-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.447658
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3447125
• LogD (pH = 7.4): 2.380227
• Log P: 2.3807015
• Molar Refractivity: 96.4359 cm^3
• Polarizability: 38.26871 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.31
• LOG S: -4.53
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 6