(2S)-N-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 602528
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C15H20N4O4/c1-22-8-9-4-3-5-19(9)15(21)18-12-6-10-11(7-13(12)23-2)17-14(20)16-10/h6-7,9H,3-5,8H2,1-2H3,(H,18,21)(H2,16,17,20)/t9-/m0/s1
• InChIKey: LPKFWZXMWNANOI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-2-(methoxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-2-(methoxymethyl)-N-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 0.7578441
• Molar Refractivity: 88.0458 cm^3
• Polarizability: 31.557539 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.709503
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7578438
• LogD (pH = 7.4): 0.7578238

供应商提供(Chembridge)

• Log P: 0.49
• LOG S: -1.96
• Polar Surface Area: 99.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3