N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide

• ChemBase ID: 563323
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)NCC1(CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)CCn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C18H25N3O3/c1-13-4-5-15-14(10-13)21(17(23)24-15)8-6-16(22)19-11-18(2)7-9-20(3)12-18/h4-5,10H,6-9,11-12H2,1-3H3,(H,19,22)
• InChIKey: QLNDXPNXMODNTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanamide
• IUPAC Traditional name: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)propanamide
• Synonyms: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.526353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.727477
• LogD (pH = 7.4): -0.08849699
• Log P: 1.4175901
• Molar Refractivity: 91.8364 cm^3
• Polarizability: 35.50153 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: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.03
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 5