N-[1-cyclopentyl-7-(4-formyl-1,4-diazepane-1-carbonyl)-1H-1,3-benzodiazol-5-yl]benzamide

• ChemBase ID: 567094
• Molecular Formular: C26H29N5O3
• Molecular Mass: 459.54016
• Monoisotopic Mass: 459.22703981
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1
• InChI: InChI=1S/C26H29N5O3/c32-18-29-11-6-12-30(14-13-29)26(34)22-15-20(28-25(33)19-7-2-1-3-8-19)16-23-24(22)31(17-27-23)21-9-4-5-10-21/h1-3,7-8,15-18,21H,4-6,9-14H2,(H,28,33)
• InChIKey: WSQYRJZFALOGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-cyclopentyl-7-(4-formyl-1,4-diazepane-1-carbonyl)-1H-1,3-benzodiazol-5-yl]benzamide
• IUPAC Traditional name: N-[1-cyclopentyl-7-(4-formyl-1,4-diazepane-1-carbonyl)-1,3-benzodiazol-5-yl]benzamide
• Synonyms: N-{1-cyclopentyl-7-[(4-formyl-1,4-diazepan-1-yl)carbonyl]-1H-benzimidazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2493186
• LogD (pH = 7.4): 2.312151
• Log P: 2.313034
• Molar Refractivity: 131.3799 cm^3
• Polarizability: 50.017124 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -4.46
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4