1-cyclohexyl-3-(cyclopropylmethyl)-N-(oxan-4-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 384257
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)NC1CCOCC1)c2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NC1CCOCC1
• InChI: InChI=1S/C23H31N3O3/c27-22(24-18-10-12-29-13-11-18)17-8-9-20-21(14-17)25(15-16-6-7-16)23(28)26(20)19-4-2-1-3-5-19/h8-9,14,16,18-19H,1-7,10-13,15H2,(H,24,27)
• InChIKey: SIXZTAMBUBUHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(oxan-4-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(oxan-4-yl)-2-oxo-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(tetrahydro-2H-pyran-4-yl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.850758
• LogD (pH = 7.4): 2.8507583
• Log P: 2.8507583
• Molar Refractivity: 111.6334 cm^3
• Polarizability: 42.729893 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -6.15
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 5