3-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-(4-methoxy-3,5-dimethylphenyl)urea

• ChemBase ID: 517964
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: C(=O)(Nc1cc(c(c(c1)C)OC)C)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)Nc1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C18H24N2O3S/c1-12-6-16(7-13(2)17(12)23-3)20-18(22)19-9-15(10-21)8-14-4-5-24-11-14/h4-7,11,15,21H,8-10H2,1-3H3,(H2,19,20,22)
• InChIKey: OGXVPKRRTLIMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-(4-methoxy-3,5-dimethylphenyl)urea
• IUPAC Traditional name: 3-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-1-(4-methoxy-3,5-dimethylphenyl)urea
• Synonyms: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-N'-(4-methoxy-3,5-dimethylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220588
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1782541
• LogD (pH = 7.4): 3.1782541
• Log P: 3.1782541
• Molar Refractivity: 98.4159 cm^3
• Polarizability: 36.793087 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.28
• LOG S: -4.54
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7