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

• ChemBase ID: 819230
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCC1)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• Canonical SMILES: COc1cc2[nH]c(=O)[nH]c2cc1NC(=O)N1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C20H22N4O4/c1-27-13-6-3-5-12(9-13)17-7-4-8-24(17)20(26)23-16-10-14-15(11-18(16)28-2)22-19(25)21-14/h3,5-6,9-11,17H,4,7-8H2,1-2H3,(H,23,26)(H2,21,22,25)
• InChIKey: LDZNXWKHBDKLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.698688
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3716211
• LogD (pH = 7.4): 2.3716006
• Log P: 2.3716214
• Molar Refractivity: 108.0781 cm^3
• Polarizability: 39.23397 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.37
• LOG S: -4.01
• Polar Surface Area: 99.45 Å^2
• Rotatable Bonds: 4