7-acetamido-N-(furan-2-ylmethyl)-N-methyl-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 323123
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(Cc1occc1)C)c2)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C23H23N5O3/c1-16(29)26-21-13-17(23(30)27(2)14-19-7-5-11-31-19)12-20-22(21)28(15-25-20)10-8-18-6-3-4-9-24-18/h3-7,9,11-13,15H,8,10,14H2,1-2H3,(H,26,29)
• InChIKey: RTZITMLJIXOYIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3048476
• LogD (pH = 7.4): 1.6235466
• Log P: 1.6288879
• Molar Refractivity: 117.2364 cm^3
• Polarizability: 44.72273 Å^3
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -4.91
• Polar Surface Area: 93.26 Å^2
• Rotatable Bonds: 7