1-(4-chloro-2-methoxy-5-methylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea

• ChemBase ID: 817303
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: C(=O)(Nc1c(cc(c(c1)C)Cl)OC)NC[C@H]1NCCC1
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)NC[C@@H]1CCCN1)C
• InChI: InChI=1S/C14H20ClN3O2/c1-9-6-12(13(20-2)7-11(9)15)18-14(19)17-8-10-4-3-5-16-10/h6-7,10,16H,3-5,8H2,1-2H3,(H2,17,18,19)/t10-/m0/s1
• InChIKey: IFXXJZFCZIDUOC-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea
• IUPAC Traditional name: 1-(4-chloro-2-methoxy-5-methylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea
• Synonyms: N-(4-chloro-2-methoxy-5-methylphenyl)-N'-[(2S)-pyrrolidin-2-ylmethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.992147
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.073438
• LogD (pH = 7.4): -0.73666203
• Log P: 1.9858688
• Molar Refractivity: 80.7392 cm^3
• Polarizability: 30.681837 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.7
• LOG S: -3.68
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4