1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 723567
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1ccnc1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H23N5O2/c1-16-13-21-6-5-18(16)24-8-2-9-25(12-11-24)20(26)19-4-3-17(27-19)14-23-10-7-22-15-23/h3-7,10,13,15H,2,8-9,11-12,14H2,1H3
• InChIKey: FJJQIJVGTACHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.33552793
• LogD (pH = 7.4): 0.18925554
• Log P: 1.1751137
• Molar Refractivity: 103.9606 cm^3
• Polarizability: 38.2965 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.77
• LOG S: -2.52
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4