1-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 456829
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2cc3cc(oc3cc2)C)CC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c1-14-12-16-13-15(6-7-20(16)28-14)21(26)24-10-8-17(9-11-24)25-19-5-3-2-4-18(19)23-22(25)27/h2-7,12-13,17H,8-11H2,1H3,(H,23,27)
• InChIKey: IXVBKRVEOUGNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.656968
• LogD (pH = 7.4): 2.6569672
• Log P: 2.6569684
• Molar Refractivity: 107.4943 cm^3
• Polarizability: 40.803253 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -4.05
• Polar Surface Area: 71.24 Å^2
• Rotatable Bonds: 2