1-(2-ethoxyethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 661660
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(CCC1CCOCC1)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)N(CCC1CCOCC1)C
• InChI: InChI=1S/C20H29N3O4/c1-3-26-13-10-23-18-5-4-16(14-17(18)21-20(23)25)19(24)22(2)9-6-15-7-11-27-12-8-15/h4-5,14-15H,3,6-13H2,1-2H3,(H,21,25)
• InChIKey: VWOIXMVPMZDMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N-methyl-2-oxo-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5866352
• LogD (pH = 7.4): 1.5866336
• Log P: 1.5866354
• Molar Refractivity: 105.7461 cm^3
• Polarizability: 39.377117 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -3.21
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 8