N-(1H-1,3-benzodiazol-2-yl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetamide

• ChemBase ID: 439547
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(Nc1nc2c([nH]1)cccc2)CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H23N5O2/c26-19(24-20-22-17-8-1-2-9-18(17)23-20)14-25(13-16-7-5-11-27-16)12-15-6-3-4-10-21-15/h1-4,6,8-10,16H,5,7,11-14H2,(H2,22,23,24,26)
• InChIKey: HFYJUXKXIUMTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.552839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7581521
• LogD (pH = 7.4): 2.0709872
• Log P: 2.0798244
• Molar Refractivity: 102.922 cm^3
• Polarizability: 40.763393 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.46
• LOG S: -2.67
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7