N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide

• ChemBase ID: 677474
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)C1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H21N3O/c1-23(13-19-21-17-8-4-5-9-18(17)22-19)20(24)16-11-10-14-6-2-3-7-15(14)12-16/h2-9,16H,10-13H2,1H3,(H,21,22)
• InChIKey: CFZIPNWOLNNHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.248056
• LogD (pH = 7.4): 3.3706849
• Log P: 3.372552
• Molar Refractivity: 94.2458 cm^3
• Polarizability: 37.64451 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.46
• LOG S: -4.48
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3