N-[3-(cyclohexyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 745941
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCCCOC1CCCCC1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCCCOC1CCCCC1
• InChI: InChI=1S/C18H25NO4/c20-18(17-13-22-15-9-4-5-10-16(15)23-17)19-11-6-12-21-14-7-2-1-3-8-14/h4-5,9-10,14,17H,1-3,6-8,11-13H2,(H,19,20)
• InChIKey: VYZLYJOWFVUWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(cyclohexyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-[3-(cyclohexyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-[3-(cyclohexyloxy)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8256645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.405306
• LogD (pH = 7.4): 2.4053044
• Log P: 2.405306
• Molar Refractivity: 86.4873 cm^3
• Polarizability: 34.23436 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -3.77
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6