N-[3-(2-methoxyethoxy)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 718520
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CCC1)Nc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)NC(=O)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O3/c1-27-14-15-28-20-5-2-4-19(16-20)23-21(26)25-11-3-10-24(12-13-25)17-18-6-8-22-9-7-18/h2,4-9,16H,3,10-15,17H2,1H3,(H,23,26)
• InChIKey: RHIQWDKQZMXPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyethoxy)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[3-(2-methoxyethoxy)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(2-methoxyethoxy)phenyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45760104
• LogD (pH = 7.4): 1.1806079
• Log P: 1.533996
• Molar Refractivity: 110.269 cm^3
• Polarizability: 41.935196 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -1.78
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 7