N-(2,2-dimethyloxan-4-yl)-2-ethyl-7-(2-methoxybenzamido)-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 624708
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: n1c(n(c2c1cc(C(=O)NC1CC(OCC1)(C)C)cc2NC(=O)c1c(OC)cccc1)C)CC
• Canonical SMILES: CCc1nc2c(n1C)c(cc(c2)C(=O)NC1CCOC(C1)(C)C)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H32N4O4/c1-6-22-28-19-13-16(24(31)27-17-11-12-34-26(2,3)15-17)14-20(23(19)30(22)4)29-25(32)18-9-7-8-10-21(18)33-5/h7-10,13-14,17H,6,11-12,15H2,1-5H3,(H,27,31)(H,29,32)
• InChIKey: BVOUFDISMTYSSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.426987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.760119
• LogD (pH = 7.4): 2.9701006
• Log P: 2.9736483
• Molar Refractivity: 132.4371 cm^3
• Polarizability: 50.82743 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.47
• LOG S: -6.52
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 4