3-(5-chloro-2-methoxyphenyl)-1-[1-(furan-2-carbonyl)piperidin-3-yl]urea

• ChemBase ID: 669669
• Molecular Formular: C18H20ClN3O4
• Molecular Mass: 377.8221
• Monoisotopic Mass: 377.11423382
• SMILES: N1(C(=O)c2occc2)CC(NC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NC1CCCN(C1)C(=O)c1ccco1)Cl
• InChI: InChI=1S/C18H20ClN3O4/c1-25-15-7-6-12(19)10-14(15)21-18(24)20-13-4-2-8-22(11-13)17(23)16-5-3-9-26-16/h3,5-7,9-10,13H,2,4,8,11H2,1H3,(H2,20,21,24)
• InChIKey: CHLSFFFWWVOGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2-methoxyphenyl)-1-[1-(furan-2-carbonyl)piperidin-3-yl]urea
• IUPAC Traditional name: 3-(5-chloro-2-methoxyphenyl)-1-[1-(furan-2-carbonyl)piperidin-3-yl]urea
• Synonyms: N-(5-chloro-2-methoxyphenyl)-N'-[1-(2-furoyl)piperidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.797482
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1729844
• LogD (pH = 7.4): 2.1729681
• Log P: 2.1729846
• Molar Refractivity: 98.3253 cm^3
• Polarizability: 36.765427 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -4.41
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4