5-benzamido-1-cyclopentyl-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 529008
• Molecular Formular: C28H26N4O3
• Molecular Mass: 466.53104
• Monoisotopic Mass: 466.20049071
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N(Cc1occc1)CC#C
• Canonical SMILES: C#CCN(C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)Cc1ccco1
• InChI: InChI=1S/C28H26N4O3/c1-2-14-31(18-23-13-8-15-35-23)28(34)24-16-21(30-27(33)20-9-4-3-5-10-20)17-25-26(24)32(19-29-25)22-11-6-7-12-22/h1,3-5,8-10,13,15-17,19,22H,6-7,11-12,14,18H2,(H,30,33)
• InChIKey: NNDIHRXIZVAUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzamido-1-cyclopentyl-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzamido-3-cyclopentyl-N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(benzoylamino)-1-cyclopentyl-N-(2-furylmethyl)-N-2-propyn-1-yl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.606456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1789083
• LogD (pH = 7.4): 4.23971
• Log P: 4.240562
• Molar Refractivity: 135.2674 cm^3
• Polarizability: 51.212074 Å^3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.94
• LOG S: -6.1
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 8