5-benzamido-1-cyclopentyl-N-methyl-N-(propan-2-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 318852
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(C(=O)N(C(C)C)C)c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1
• Canonical SMILES: CC(N(C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)C)C
• InChI: InChI=1S/C24H28N4O2/c1-16(2)27(3)24(30)20-13-18(26-23(29)17-9-5-4-6-10-17)14-21-22(20)28(15-25-21)19-11-7-8-12-19/h4-6,9-10,13-16,19H,7-8,11-12H2,1-3H3,(H,26,29)
• InChIKey: SNAPIBBSWRZBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzamido-1-cyclopentyl-N-methyl-N-(propan-2-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzamido-3-cyclopentyl-N-isopropyl-N-methyl-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(benzoylamino)-1-cyclopentyl-N-isopropyl-N-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6126795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9372318
• LogD (pH = 7.4): 4.000256
• Log P: 4.001142
• Molar Refractivity: 119.8511 cm^3
• Polarizability: 45.860783 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.81
• LOG S: -6.07
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4