2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 783977
• Molecular Formular: C24H26N6O4
• Molecular Mass: 462.50104
• Monoisotopic Mass: 462.20155334
• SMILES: n1c(n(c2c1cc(C(=O)N(Cc1nonc1C)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)N(Cc1nonc1C)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C24H26N6O4/c1-6-21-25-17-11-15(24(32)29(3)13-19-14(2)27-34-28-19)12-18(22(17)30(21)4)26-23(31)16-9-7-8-10-20(16)33-5/h7-12H,6,13H2,1-5H3,(H,26,31)
• InChIKey: FVVBOWAOUUOACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-7-(2-methoxybenzamido)-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-ethyl-7-[(2-methoxybenzoyl)amino]-N,1-dimethyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.422526
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8577491
• LogD (pH = 7.4): 2.06173
• Log P: 2.0651472
• Molar Refractivity: 128.8538 cm^3
• Polarizability: 48.14852 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.75
• LOG S: -4.96
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 5