5-{[2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamido]methyl}-N-methylfuran-2-carboxamide

• ChemBase ID: 698509
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1oc(C(=O)NC)cc1)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C20H24N4O3/c1-4-15(24-16-9-7-6-8-14(16)23-18(24)5-2)19(25)22-12-13-10-11-17(27-13)20(26)21-3/h6-11,15H,4-5,12H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: ZHYMORBWWFDBFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamido]methyl}-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-{[2-(2-ethyl-1,3-benzodiazol-1-yl)butanamido]methyl}-N-methylfuran-2-carboxamide
• Synonyms: 5-({[2-(2-ethyl-1H-benzimidazol-1-yl)butanoyl]amino}methyl)-N-methyl-2-furamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.06
• LOG S: -3.65

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.965552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5316623
• LogD (pH = 7.4): 2.0571737
• Log P: 2.0718212
• Molar Refractivity: 101.6103 cm^3
• Polarizability: 39.799206 Å^3
• Polar Surface Area: 89.16 Å^2