1-cyclohexyl-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 755742
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)O)Cc1oc(nn1)C1CC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)n(Cc1nnc(o1)C1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C20H22N4O4/c25-19(26)13-8-9-15-16(10-13)23(11-17-21-22-18(28-17)12-6-7-12)20(27)24(15)14-4-2-1-3-5-14/h8-10,12,14H,1-7,11H2,(H,25,26)
• InChIKey: KWIUHFUXKBWIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1-cyclohexyl-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-cyclohexyl-3-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9720922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8379077
• LogD (pH = 7.4): -0.80065644
• Log P: 2.3742018
• Molar Refractivity: 101.2021 cm^3
• Polarizability: 37.75813 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -3.83
• Polar Surface Area: 103.15 Å^2
• Rotatable Bonds: 5