1-(3-chloro-2-propoxyphenyl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea

• ChemBase ID: 448650
• Molecular Formular: C16H23ClN2O4
• Molecular Mass: 342.81782
• Monoisotopic Mass: 342.13463491
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1c(c(Cl)ccc1)OCCC
• Canonical SMILES: CCCOc1c(cccc1Cl)NC(=O)N([C@H]1COC[C@@H]1O)CC
• InChI: InChI=1S/C16H23ClN2O4/c1-3-8-23-15-11(17)6-5-7-12(15)18-16(21)19(4-2)13-9-22-10-14(13)20/h5-7,13-14,20H,3-4,8-10H2,1-2H3,(H,18,21)/t13-,14-/m0/s1
• InChIKey: PULJDWBXMVFPBC-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-propoxyphenyl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• IUPAC Traditional name: 1-(3-chloro-2-propoxyphenyl)-3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]urea
• Synonyms: N'-(3-chloro-2-propoxyphenyl)-N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.681179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.218206
• LogD (pH = 7.4): 2.2181845
• Log P: 2.2182062
• Molar Refractivity: 89.3875 cm^3
• Polarizability: 34.295483 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -3.87
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 6