N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1H-1,3-benzodiazole-6-carboxamide

• ChemBase ID: 364783
• Molecular Formular: C23H21N5O3
• Molecular Mass: 415.44454
• Monoisotopic Mass: 415.16443956
• SMILES: n1c([nH]c2c1ccc(C(=O)NCC1Oc3c(cc(c4nnc(cc4)OC)cc3)C1)c2)C
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C23H21N5O3/c1-13-25-19-5-3-15(11-20(19)26-13)23(29)24-12-17-10-16-9-14(4-7-21(16)31-17)18-6-8-22(30-2)28-27-18/h3-9,11,17H,10,12H2,1-2H3,(H,24,29)(H,25,26)
• InChIKey: BKTKSQFWSGIRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1H-1,3-benzodiazole-6-carboxamide
• IUPAC Traditional name: N-{[5-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{[5-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1H-benzimidazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379306
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8927935
• LogD (pH = 7.4): 2.4561408
• Log P: 2.4730098
• Molar Refractivity: 116.1636 cm^3
• Polarizability: 45.993908 Å^3
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.22
• LOG S: -6.46
• Polar Surface Area: 102.02 Å^2
• Rotatable Bonds: 4