N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 442655
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCn1cncc1)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCCCn1cncc1
• InChI: InChI=1S/C19H24N6O2/c1-23-17-4-3-15(18(26)21-5-2-7-24-8-6-20-14-24)13-16(17)22-19(23)25-9-11-27-12-10-25/h3-4,6,8,13-14H,2,5,7,9-12H2,1H3,(H,21,26)
• InChIKey: MKGXTMSNZVIDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-1-methyl-2-(4-morpholinyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673625
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4079759
• LogD (pH = 7.4): 1.02709
• Log P: 1.0981765
• Molar Refractivity: 103.6226 cm^3
• Polarizability: 39.637974 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -2.23
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6