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

• ChemBase ID: 338882
• Molecular Formular: C23H29N5O3S
• Molecular Mass: 455.57306
• Monoisotopic Mass: 455.19911081
• SMILES: c1(C(=O)NC(c2nccs2)C)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NC(c1nccs1)C
• InChI: InChI=1S/C23H29N5O3S/c1-15(23-24-8-11-32-23)26-22(30)18-12-17(27-21(29)16-6-4-3-5-7-16)13-19-20(18)28(14-25-19)9-10-31-2/h8,11-16H,3-7,9-10H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: MQPRDKVBOOGGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.261903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.8176966
• LogD (pH = 7.4): 2.885965
• Log P: 2.88693
• Molar Refractivity: 124.5909 cm^3
• Polarizability: 48.046284 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.94
• LOG S: -6.08
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 7