1-methyl-N-(2-oxoazepan-3-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 540910
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1c2c(n(c1)C)ccc(C(=O)NC1C(=O)NCCCC1)c2
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C15H18N4O2/c1-19-9-17-12-8-10(5-6-13(12)19)14(20)18-11-4-2-3-7-16-15(11)21/h5-6,8-9,11H,2-4,7H2,1H3,(H,16,21)(H,18,20)
• InChIKey: CKFYXKSNFRKBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(2-oxoazepan-3-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-N-(2-oxoazepan-3-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-methyl-N-(2-oxoazepan-3-yl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.79932
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4423463
• LogD (pH = 7.4): 0.5135249
• Log P: 0.5145356
• Molar Refractivity: 78.5311 cm^3
• Polarizability: 30.769361 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.89
• LOG S: -1.84
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 2