3-{2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 607633
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C(c2nc3c([nH]2)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c1-13-8-9-14-15(11-13)23-20(22-14)17-6-4-10-24(17)19(26)12-25-16-5-2-3-7-18(16)28-21(25)27/h2-3,5,7-9,11,17H,4,6,10,12H2,1H3,(H,22,23)
• InChIKey: HHHVHKQRNJNJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3668616
• LogD (pH = 7.4): 2.526621
• Log P: 2.5291584
• Molar Refractivity: 102.2579 cm^3
• Polarizability: 40.503723 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -4.3
• Polar Surface Area: 84.13 Å^2
• Rotatable Bonds: 3