5-(1H-imidazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide

• ChemBase ID: 702763
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1oc(cc1)Cn1cncc1)C
• Canonical SMILES: Cc1cc(CNC(=O)c2ccc(o2)Cn2ccnc2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H22N4O2/c1-13-8-16(20-18(9-13)14(2)15(3)24-20)10-23-21(26)19-5-4-17(27-19)11-25-7-6-22-12-25/h4-9,12,24H,10-11H2,1-3H3,(H,23,26)
• InChIKey: NDGBOGCZXMHANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide
• IUPAC Traditional name: 5-(imidazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]furan-2-carboxamide
• Synonyms: 5-(1H-imidazol-1-ylmethyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.19891
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3809524
• LogD (pH = 7.4): 2.8455372
• Log P: 2.9071283
• Molar Refractivity: 105.6968 cm^3
• Polarizability: 40.12338 Å^3
• Polar Surface Area: 75.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -4.19
• Polar Surface Area: 75.85 Å^2
• Rotatable Bonds: 5