1-(2-ethoxyethyl)-2-oxo-N-[1-(propan-2-yl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 631217
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NC1CCN(CC1)C(C)C)cc2)CCOCC
• Canonical SMILES: CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H30N4O3/c1-4-27-12-11-24-18-6-5-15(13-17(18)22-20(24)26)19(25)21-16-7-9-23(10-8-16)14(2)3/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: ZSSQXKXUWNHFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyethyl)-2-oxo-N-[1-(propan-2-yl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1-(2-ethoxyethyl)-N-(1-isopropylpiperidin-4-yl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(2-ethoxyethyl)-N-(1-isopropylpiperidin-4-yl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.739636
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8704721
• LogD (pH = 7.4): -0.32319602
• Log P: 1.3747467
• Molar Refractivity: 107.4964 cm^3
• Polarizability: 40.19207 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -3.52
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 7