1-cyclohexyl-3-(cyclopropylmethyl)-N-(1,2-oxazol-3-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 602916
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCc1nocc1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCc1nocc1
• InChI: InChI=1S/C22H26N4O3/c27-21(23-13-17-10-11-29-24-17)16-8-9-19-20(12-16)25(14-15-6-7-15)22(28)26(19)18-4-2-1-3-5-18/h8-12,15,18H,1-7,13-14H2,(H,23,27)
• InChIKey: KBMORTQWIKBAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(1,2-oxazol-3-ylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(1,2-oxazol-3-ylmethyl)-2-oxo-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(isoxazol-3-ylmethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.205104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0600624
• LogD (pH = 7.4): 3.0600626
• Log P: 3.0600626
• Molar Refractivity: 108.6903 cm^3
• Polarizability: 40.99509 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -5.62
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6