N-[1-(2-methoxyethyl)-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]cyclohexanecarboxamide

• ChemBase ID: 586905
• Molecular Formular: C25H31N5O3S
• Molecular Mass: 481.61034
• Monoisotopic Mass: 481.21476088
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C25H31N5O3S/c1-33-12-11-29-16-27-20-15-18(28-23(31)17-6-3-2-4-7-17)14-19(22(20)29)25(32)30-10-5-8-21(30)24-26-9-13-34-24/h9,13-17,21H,2-8,10-12H2,1H3,(H,28,31)
• InChIKey: DELPLFSUAMNORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methoxyethyl)-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazol-5-yl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[1-(2-methoxyethyl)-7-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-benzodiazol-5-yl]cyclohexanecarboxamide
• Synonyms: N-(1-(2-methoxyethyl)-7-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-benzimidazol-5-yl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.296348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0932362
• LogD (pH = 7.4): 3.1586747
• Log P: 3.1595957
• Molar Refractivity: 132.28 cm^3
• Polarizability: 50.998653 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.99
• LOG S: -5.96
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6