5-cyclohexaneamido-1-(2-methoxyethyl)-N-[(3S)-2-oxoazepan-3-yl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 429849
• Molecular Formular: C24H33N5O4
• Molecular Mass: 455.54992
• Monoisotopic Mass: 455.25325456
• SMILES: c1(C(=O)N[C@@H]2C(=O)NCCCC2)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C24H33N5O4/c1-33-12-11-29-15-26-20-14-17(27-22(30)16-7-3-2-4-8-16)13-18(21(20)29)23(31)28-19-9-5-6-10-25-24(19)32/h13-16,19H,2-12H2,1H3,(H,25,32)(H,27,30)(H,28,31)/t19-/m0/s1
• InChIKey: SAVUZJVDJRFWLD-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclohexaneamido-1-(2-methoxyethyl)-N-[(3S)-2-oxoazepan-3-yl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-cyclohexaneamido-3-(2-methoxyethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(cyclohexylcarbonyl)amino]-1-(2-methoxyethyl)-N-[(3S)-2-oxo-3-azepanyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.14173
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7499584
• LogD (pH = 7.4): 1.8178135
• Log P: 1.8187727
• Molar Refractivity: 125.6398 cm^3
• Polarizability: 48.523384 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.54
• LOG S: -4.49
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 6