N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 862064
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)N1C(C=CC1)C(C)C)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(NC(=O)N1CC=CC1C(C)C)c(c2)C)CC
• InChI: InChI=1S/C20H28N4O2/c1-6-22-17-11-14(5)15(12-18(17)23(7-2)20(22)26)21-19(25)24-10-8-9-16(24)13(3)4/h8-9,11-13,16H,6-7,10H2,1-5H3,(H,21,25)
• InChIKey: VKMKWHJQOUXQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(propan-2-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: N-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-2-isopropyl-2,5-dihydropyrrole-1-carboxamide
• Synonyms: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-isopropyl-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.308992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4737234
• LogD (pH = 7.4): 3.473723
• Log P: 3.4737234
• Molar Refractivity: 105.8621 cm^3
• Polarizability: 38.983467 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.64
• LOG S: -4.91
• Polar Surface Area: 59.27 Å^2
• Rotatable Bonds: 4