3-(3-cyano-4-ethoxyphenyl)-1-[(1r,4r)-4-hydroxycyclohexyl]urea

• ChemBase ID: 791231
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: C(=O)(Nc1cc(C#N)c(cc1)OCC)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C16H21N3O3/c1-2-22-15-8-5-13(9-11(15)10-17)19-16(21)18-12-3-6-14(20)7-4-12/h5,8-9,12,14,20H,2-4,6-7H2,1H3,(H2,18,19,21)/t12-,14-
• InChIKey: BETLLTJRCAITQX-MQMHXKEQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.780896
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5688716
• LogD (pH = 7.4): 1.5688714
• Log P: 1.5688716
• Molar Refractivity: 84.1115 cm^3
• Polarizability: 31.655735 Å^3
• Polar Surface Area: 94.38 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: 2.04
• LOG S: -3.42
• Polar Surface Area: 94.38 Å^2
• Rotatable Bonds: 4