N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase ID: 356537
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: n1c([nH]c2c1cc(CC(=O)NCC1Cc3c(OC1)cccc3)cc2)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)nc([nH]2)C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H21N3O2/c1-13-22-17-7-6-14(9-18(17)23-13)10-20(24)21-11-15-8-16-4-2-3-5-19(16)25-12-15/h2-7,9,15H,8,10-12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: JIFKDEUMWIRFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(2-methyl-1H-benzimidazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.676565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.469008
• LogD (pH = 7.4): 2.1952293
• Log P: 2.2255101
• Molar Refractivity: 95.9077 cm^3
• Polarizability: 38.21158 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -3.56
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4