3-(5-acetyl-2-methoxyphenyl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea

• ChemBase ID: 862655
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1OC)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: COc1ccc(cc1NC(=O)N[C@@H]1CC[C@H](CC1)O)C(=O)C
• InChI: InChI=1S/C16H22N2O4/c1-10(19)11-3-8-15(22-2)14(9-11)18-16(21)17-12-4-6-13(20)7-5-12/h3,8-9,12-13,20H,4-7H2,1-2H3,(H2,17,18,21)/t12-,13-
• InChIKey: CSCWNBJEMNSORS-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-acetyl-2-methoxyphenyl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• IUPAC Traditional name: 3-(5-acetyl-2-methoxyphenyl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea
• Synonyms: N-(5-acetyl-2-methoxyphenyl)-N'-(trans-4-hydroxycyclohexyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827066
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.91361475
• LogD (pH = 7.4): 0.91359955
• Log P: 0.913615
• Molar Refractivity: 84.0441 cm^3
• Polarizability: 31.728031 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.32
• LOG S: -2.56
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4