5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[1-(pyridin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 346854
• Molecular Formular: C27H29N5O3
• Molecular Mass: 471.55086
• Monoisotopic Mass: 471.22703981
• SMILES: c1(n(c2c(C(=O)NC(Cc3ncccc3)C)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NC(Cc1ccccn1)C
• InChI: InChI=1S/C27H29N5O3/c1-5-32-25-23(27(34)29-17(2)13-20-10-6-7-12-28-20)15-21(30-18(3)33)16-24(25)31-26(32)19-9-8-11-22(14-19)35-4/h6-12,14-17H,5,13H2,1-4H3,(H,29,34)(H,30,33)
• InChIKey: BNSZENYSXMESFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-[1-(pyridin-2-yl)propan-2-yl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-[1-(pyridin-2-yl)propan-2-yl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(acetylamino)-1-ethyl-2-(3-methoxyphenyl)-N-[1-methyl-2-(2-pyridinyl)ethyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1976452
• LogD (pH = 7.4): 3.2601404
• Log P: 3.2609742
• Molar Refractivity: 146.0684 cm^3
• Polarizability: 52.973637 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.04
• LOG S: -6.68
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6