3-(prop-2-en-1-yloxy)-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide

• ChemBase ID: 836218
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: C(=O)(N[C@@H]1CC[C@H](CC1)O)c1cc(OCC=C)ccc1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C16H21NO3/c1-2-10-20-15-5-3-4-12(11-15)16(19)17-13-6-8-14(18)9-7-13/h2-5,11,13-14,18H,1,6-10H2,(H,17,19)/t13-,14-
• InChIKey: OAMZJTMSGBGJIF-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yloxy)-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• IUPAC Traditional name: 3-(prop-2-en-1-yloxy)-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• Synonyms: 3-(allyloxy)-N-(trans-4-hydroxycyclohexyl)benzamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.589958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0336926
• LogD (pH = 7.4): 2.0336926
• Log P: 2.0336928
• Molar Refractivity: 78.3427 cm^3
• Polarizability: 30.058962 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -3.7
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5