N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 423838
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: n1c([nH]c2c1cc(cc2)C)CCNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C20H21N3O2/c1-13-6-7-16-17(10-13)23-19(22-16)8-9-21-20(24)15-11-14-4-2-3-5-18(14)25-12-15/h2-7,10,15H,8-9,11-12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: KRECZMTZFRPGTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.075993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4896185
• LogD (pH = 7.4): 2.9195786
• Log P: 2.929749
• Molar Refractivity: 95.8273 cm^3
• Polarizability: 38.214363 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: 2.98
• LOG S: -4.19
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4