2-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 401724
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1ncccc1)CC1OCCC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H22N4O2/c1-14-22-18-8-7-15(11-19(18)23-14)20(25)24(13-17-6-4-10-26-17)12-16-5-2-3-9-21-16/h2-3,5,7-9,11,17H,4,6,10,12-13H2,1H3,(H,22,23)
• InChIKey: ZTCFTIDMGLMQLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-methyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.199674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3904244
• LogD (pH = 7.4): 1.6821079
• Log P: 1.6874228
• Molar Refractivity: 98.4692 cm^3
• Polarizability: 38.945885 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -2.2
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5