1-cyclohexyl-3-(cyclopropylmethyl)-5-(1,4-diazepane-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 842757
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1CCCNCC1)c2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)N1CCNCCC1
• InChI: InChI=1S/C23H32N4O2/c28-22(25-13-4-11-24-12-14-25)18-9-10-20-21(15-18)26(16-17-7-8-17)23(29)27(20)19-5-2-1-3-6-19/h9-10,15,17,19,24H,1-8,11-14,16H2
• InChIKey: IYAAQBMDFSJUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(1,4-diazepane-1-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(1,4-diazepane-1-carbonyl)-1,3-benzodiazol-2-one
• Synonyms: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(1,4-diazepan-1-ylcarbonyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24162647
• LogD (pH = 7.4): 1.3912591
• Log P: 2.6372797
• Molar Refractivity: 113.6754 cm^3
• Polarizability: 43.55404 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.58
• LOG S: -5.18
• Polar Surface Area: 59.27 Å^2
• Rotatable Bonds: 4