1-methyl-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 336742
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N(CC1OCCC1)C/C=C/c1ccccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)N(CC1CCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-25-17-24-21-15-19(11-12-22(21)25)23(27)26(16-20-10-6-14-28-20)13-5-9-18-7-3-2-4-8-18/h2-5,7-9,11-12,15,17,20H,6,10,13-14,16H2,1H3/b9-5+
• InChIKey: IXXGGLGWNCEQGQ-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-methyl-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4638793
• LogD (pH = 7.4): 3.5331695
• Log P: 3.5341504
• Molar Refractivity: 111.9229 cm^3
• Polarizability: 43.38473 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -3.71
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6