1-(3-chloro-4-propoxyphenyl)-3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase ID: 680687
• Molecular Formular: C17H26ClN3O3
• Molecular Mass: 355.85964
• Monoisotopic Mass: 355.16626939
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1cc(c(cc1)OCCC)Cl
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)N[C@H]1CN(C[C@@H]1OCC)C
• InChI: InChI=1S/C17H26ClN3O3/c1-4-8-24-15-7-6-12(9-13(15)18)19-17(22)20-14-10-21(3)11-16(14)23-5-2/h6-7,9,14,16H,4-5,8,10-11H2,1-3H3,(H2,19,20,22)/t14-,16-/m0/s1
• InChIKey: ACRMIDDGIRYLTC-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-propoxyphenyl)-3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-(3-chloro-4-propoxyphenyl)-3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea
• Synonyms: N-(3-chloro-4-propoxyphenyl)-N'-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.805354
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5070052
• LogD (pH = 7.4): 2.2166972
• Log P: 2.7032766
• Molar Refractivity: 96.2176 cm^3
• Polarizability: 36.99983 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -4.44
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7