N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide

• ChemBase ID: 385613
• Molecular Formular: C25H30ClN3O3
• Molecular Mass: 455.977
• Monoisotopic Mass: 455.19756952
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ccncc1)CNC(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C25H30ClN3O3/c26-20-14-19-15-21(32-23(19)22(16-20)18-4-8-27-9-5-18)17-28-24(30)25(6-2-1-3-7-25)29-10-12-31-13-11-29/h4-5,8-9,14,16,21H,1-3,6-7,10-13,15,17H2,(H,28,30)
• InChIKey: CHVKKYAYMBMPQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(morpholin-4-yl)cyclohexane-1-carboxamide
• Synonyms: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-(4-morpholinyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.588639
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4847443
• LogD (pH = 7.4): 3.6051664
• Log P: 3.6711063
• Molar Refractivity: 124.2362 cm^3
• Polarizability: 49.93077 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 4.81
• LOG S: -4.88