N-[1-(2-methoxyethyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl]cyclohexanecarboxamide

• ChemBase ID: 695208
• Molecular Formular: C25H30N4O3S
• Molecular Mass: 466.5957
• Monoisotopic Mass: 466.20386184
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C25H30N4O3S/c1-32-11-10-29-16-26-21-14-19(27-24(30)17-5-3-2-4-6-17)13-20(23(21)29)25(31)28-9-7-22-18(15-28)8-12-33-22/h8,12-14,16-17H,2-7,9-11,15H2,1H3,(H,27,30)
• InChIKey: SRBQELCBEKPUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methoxyethyl)-7-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-5-yl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[1-(2-methoxyethyl)-7-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,3-benzodiazol-5-yl]cyclohexanecarboxamide
• Synonyms: N-[7-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)-1-(2-methoxyethyl)-1H-benzimidazol-5-yl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.296467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6958172
• LogD (pH = 7.4): 3.761724
• Log P: 3.7626526
• Molar Refractivity: 130.7682 cm^3
• Polarizability: 50.018887 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.95
• LOG S: -6.36
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5