N-(cyclopropylmethyl)-5-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 336254
• Molecular Formular: C28H34N4O4
• Molecular Mass: 490.59396
• Monoisotopic Mass: 490.25800559
• SMILES: c1(C(=O)N(CC2CC2)CC2OCCC2)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(CC1CCCO1)CC1CC1)CCc1ccccc1
• InChI: InChI=1S/C28H34N4O4/c1-35-18-26(33)30-22-14-24(28(34)32(16-21-9-10-21)17-23-8-5-13-36-23)27-25(15-22)29-19-31(27)12-11-20-6-3-2-4-7-20/h2-4,6-7,14-15,19,21,23H,5,8-13,16-18H2,1H3,(H,30,33)
• InChIKey: UTGZBMHDKAHDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-5-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-6-(2-methoxyacetamido)-N-(oxolan-2-ylmethyl)-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-(cyclopropylmethyl)-5-[(methoxyacetyl)amino]-1-(2-phenylethyl)-N-(tetrahydro-2-furanylmethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.374244
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9898336
• LogD (pH = 7.4): 3.0561235
• Log P: 3.057062
• Molar Refractivity: 139.6177 cm^3
• Polarizability: 53.82344 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.61
• LOG S: -5.48
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 10