3-methyl-1-[4-(oxolan-2-ylmethoxy)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase ID: 844574
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: C(=O)(N(Cc1cscc1)C)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: O=C(N(Cc1cscc1)C)Nc1ccc(cc1)OCC1CCCO1
• InChI: InChI=1S/C18H22N2O3S/c1-20(11-14-8-10-24-13-14)18(21)19-15-4-6-16(7-5-15)23-12-17-3-2-9-22-17/h4-8,10,13,17H,2-3,9,11-12H2,1H3,(H,19,21)
• InChIKey: DODVGVXOKZYIAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[4-(oxolan-2-ylmethoxy)phenyl]-3-(thiophen-3-ylmethyl)urea
• IUPAC Traditional name: 3-methyl-1-[4-(oxolan-2-ylmethoxy)phenyl]-3-(thiophen-3-ylmethyl)urea
• Synonyms: N-methyl-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]-N-(3-thienylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.017983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0905957
• LogD (pH = 7.4): 3.0905955
• Log P: 3.0905957
• Molar Refractivity: 95.8274 cm^3
• Polarizability: 36.28987 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.51
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6