5-benzamido-1-cyclopentyl-N-[2-(furan-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 602373
• Molecular Formular: C26H26N4O3
• Molecular Mass: 442.50964
• Monoisotopic Mass: 442.20049071
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)NCCc1ccco1
• InChI: InChI=1S/C26H26N4O3/c31-25(18-7-2-1-3-8-18)29-19-15-22(26(32)27-13-12-21-11-6-14-33-21)24-23(16-19)28-17-30(24)20-9-4-5-10-20/h1-3,6-8,11,14-17,20H,4-5,9-10,12-13H2,(H,27,32)(H,29,31)
• InChIKey: MVWCVJVJBCXLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzamido-1-cyclopentyl-N-[2-(furan-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzamido-3-cyclopentyl-N-[2-(furan-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(benzoylamino)-1-cyclopentyl-N-[2-(2-furyl)ethyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7822602
• LogD (pH = 7.4): 3.847837
• Log P: 3.8487625
• Molar Refractivity: 127.6559 cm^3
• Polarizability: 48.62747 Å^3
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.73
• LOG S: -7.04
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 7