3-[(1R,2S)-2-hydroxycyclohexyl]-3-methyl-1-[4-(thiophen-2-ylmethoxy)phenyl]urea

• ChemBase ID: 325998
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: C(=O)(N([C@H]1[C@@H](O)CCCC1)C)Nc1ccc(OCc2sccc2)cc1
• Canonical SMILES: O[C@H]1CCCC[C@H]1N(C(=O)Nc1ccc(cc1)OCc1cccs1)C
• InChI: InChI=1S/C19H24N2O3S/c1-21(17-6-2-3-7-18(17)22)19(23)20-14-8-10-15(11-9-14)24-13-16-5-4-12-25-16/h4-5,8-12,17-18,22H,2-3,6-7,13H2,1H3,(H,20,23)/t17-,18+/m1/s1
• InChIKey: XXEFMXLZWPLDPJ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,2S)-2-hydroxycyclohexyl]-3-methyl-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-[(1R,2S)-2-hydroxycyclohexyl]-3-methyl-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• Synonyms: N-[(1R*,2S*)-2-hydroxycyclohexyl]-N-methyl-N'-[4-(2-thienylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.528813
• LogD (pH = 7.4): 3.528813
• Log P: 3.528813
• Molar Refractivity: 99.7325 cm^3
• Polarizability: 38.057663 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -4.09
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5