N-[2-ethyl-1-methyl-5-(morpholine-4-carbonyl)-1H-1,3-benzodiazol-7-yl]-2-methoxybenzamide

• ChemBase ID: 323339
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: n1c(n(c2c1cc(C(=O)N1CCOCC1)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: COc1ccccc1C(=O)Nc1cc(cc2c1n(C)c(n2)CC)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H26N4O4/c1-4-20-24-17-13-15(23(29)27-9-11-31-12-10-27)14-18(21(17)26(20)2)25-22(28)16-7-5-6-8-19(16)30-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,28)
• InChIKey: XXQGDISSRRMJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-ethyl-1-methyl-5-(morpholine-4-carbonyl)-1H-1,3-benzodiazol-7-yl]-2-methoxybenzamide
• IUPAC Traditional name: N-[2-ethyl-3-methyl-6-(morpholine-4-carbonyl)-1,3-benzodiazol-4-yl]-2-methoxybenzamide
• Synonyms: N-[2-ethyl-1-methyl-5-(4-morpholinylcarbonyl)-1H-benzimidazol-7-yl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.422002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.113469
• LogD (pH = 7.4): 2.317077
• Log P: 2.320486
• Molar Refractivity: 118.8758 cm^3
• Polarizability: 45.30668 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -4.74
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3