1-benzyl-N,2-dimethyl-5-(2-methylpropanamido)-N-[2-(oxan-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 614082
• Molecular Formular: C28H36N4O3
• Molecular Mass: 476.61044
• Monoisotopic Mass: 476.27874103
• SMILES: n1(c2c(C(=O)N(CCC3OCCCC3)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)N(CCC1CCCCO1)C)Cc1ccccc1)C
• InChI: InChI=1S/C28H36N4O3/c1-19(2)27(33)30-22-16-24(28(34)31(4)14-13-23-12-8-9-15-35-23)26-25(17-22)29-20(3)32(26)18-21-10-6-5-7-11-21/h5-7,10-11,16-17,19,23H,8-9,12-15,18H2,1-4H3,(H,30,33)
• InChIKey: SQZYDWKGBDTPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N,2-dimethyl-5-(2-methylpropanamido)-N-[2-(oxan-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-benzyl-N,2-dimethyl-6-(2-methylpropanamido)-N-[2-(oxan-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 1-benzyl-5-(isobutyrylamino)-N,2-dimethyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8170438
• LogD (pH = 7.4): 4.029463
• Log P: 4.03306
• Molar Refractivity: 139.5758 cm^3
• Polarizability: 53.86099 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.36
• LOG S: -7.39
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7