N-methyl-N-(oxan-2-ylmethyl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 524432
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N(CC1OCCCC1)C
• Canonical SMILES: O=C(N(CC1CCCCO1)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H23N3O3/c1-19(12-13-6-4-5-11-23-13)16(21)9-10-20-15-8-3-2-7-14(15)18-17(20)22/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,18,22)
• InChIKey: UEEVCVDXMKZHCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(oxan-2-ylmethyl)-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-methyl-N-(oxan-2-ylmethyl)-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-methyl-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4089719
• LogD (pH = 7.4): 1.4089707
• Log P: 1.408972
• Molar Refractivity: 88.366 cm^3
• Polarizability: 33.367874 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.77
• LOG S: -2.17
• Polar Surface Area: 67.33 Å^2
• Rotatable Bonds: 5