3-[(1S,2S)-2-hydroxycyclohexyl]-1-[4-(3-methoxyphenoxy)phenyl]urea

• ChemBase ID: 643105
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: C(=O)(N[C@@H]1[C@@H](O)CCCC1)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: COc1cccc(c1)Oc1ccc(cc1)NC(=O)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C20H24N2O4/c1-25-16-5-4-6-17(13-16)26-15-11-9-14(10-12-15)21-20(24)22-18-7-2-3-8-19(18)23/h4-6,9-13,18-19,23H,2-3,7-8H2,1H3,(H2,21,22,24)/t18-,19-/m0/s1
• InChIKey: FTSDBSSWQFYIOO-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,2S)-2-hydroxycyclohexyl]-1-[4-(3-methoxyphenoxy)phenyl]urea
• IUPAC Traditional name: 3-[(1S,2S)-2-hydroxycyclohexyl]-1-[4-(3-methoxyphenoxy)phenyl]urea
• Synonyms: N-[(1S*,2S*)-2-hydroxycyclohexyl]-N'-[4-(3-methoxyphenoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915222
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1680696
• LogD (pH = 7.4): 3.1680694
• Log P: 3.1680696
• Molar Refractivity: 99.5741 cm^3
• Polarizability: 38.289738 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.84
• LOG S: -4.22
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 5