1-(3-chloro-4-methoxyphenyl)-3-[(1R,2S)-2-(methoxymethyl)cyclopentyl]urea

• ChemBase ID: 604803
• Molecular Formular: C15H21ClN2O3
• Molecular Mass: 312.79184
• Monoisotopic Mass: 312.12407022
• SMILES: C(=O)(N[C@H]1[C@@H](COC)CCC1)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C15H21ClN2O3/c1-20-9-10-4-3-5-13(10)18-15(19)17-11-6-7-14(21-2)12(16)8-11/h6-8,10,13H,3-5,9H2,1-2H3,(H2,17,18,19)/t10-,13-/m1/s1
• InChIKey: XDLBDEADJANXKA-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)-3-[(1R,2S)-2-(methoxymethyl)cyclopentyl]urea
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)-3-[(1R,2S)-2-(methoxymethyl)cyclopentyl]urea
• Synonyms: N-(3-chloro-4-methoxyphenyl)-N'-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.77
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 2.68

JChem

• Molar Refractivity: 83.2283 cm^3
• Polarizability: 31.803171 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.839857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5151393
• LogD (pH = 7.4): 2.5151393
• Log P: 2.5151393