5-amino-N-(2,2-dimethyloxan-4-yl)-2-(2-methoxyphenyl)-1-methyl-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 681157
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: c1(n(c2c(C(=O)NC3CC(OCC3)(C)C)cc(cc2n1)N)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2c(n1C)c(cc(c2)N)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C23H28N4O3/c1-23(2)13-15(9-10-30-23)25-22(28)17-11-14(24)12-18-20(17)27(3)21(26-18)16-7-5-6-8-19(16)29-4/h5-8,11-12,15H,9-10,13,24H2,1-4H3,(H,25,28)
• InChIKey: CLUQAPAAWXAXMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(2,2-dimethyloxan-4-yl)-2-(2-methoxyphenyl)-1-methyl-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-amino-N-(2,2-dimethyloxan-4-yl)-2-(2-methoxyphenyl)-3-methyl-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-amino-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-2-(2-methoxyphenyl)-1-methyl-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.96281
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.995396
• LogD (pH = 7.4): 2.2494392
• Log P: 2.2540073
• Molar Refractivity: 127.638 cm^3
• Polarizability: 46.021465 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.54
• LOG S: -5.43
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3