1-[(1r,4r)-4-hydroxycyclohexyl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea

• ChemBase ID: 377022
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C16H19N3O2S/c20-14-6-4-12(5-7-14)18-16(21)19-13-3-1-2-11(8-13)15-9-22-10-17-15/h1-3,8-10,12,14,20H,4-7H2,(H2,18,19,21)/t12-,14-
• InChIKey: CXTJUCWSXQHXAM-MQMHXKEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1r,4r)-4-hydroxycyclohexyl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea
• IUPAC Traditional name: 1-[(1r,4r)-4-hydroxycyclohexyl]-3-[3-(1,3-thiazol-4-yl)phenyl]urea
• Synonyms: N-(trans-4-hydroxycyclohexyl)-N'-[3-(1,3-thiazol-4-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.322857
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.20544
• LogD (pH = 7.4): 2.2055058
• Log P: 2.2055073
• Molar Refractivity: 87.1507 cm^3
• Polarizability: 34.16115 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.38
• LOG S: -3.55
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3