N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase ID: 347146
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: c1(onc(c1)C)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1onc(c1)C
• InChI: InChI=1S/C21H27N3O4/c1-15-12-18(28-23-15)14-24-8-6-16(7-9-24)2-5-21(25)22-17-3-4-19-20(13-17)27-11-10-26-19/h3-4,12-13,16H,2,5-11,14H2,1H3,(H,22,25)
• InChIKey: YLNZUSXFLABLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}propanamide
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methylisoxazol-5-yl)methyl]piperidin-4-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7321049
• LogD (pH = 7.4): 1.0397354
• Log P: 1.9842745
• Molar Refractivity: 107.3044 cm^3
• Polarizability: 40.56233 Å^3
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -3.64
• Polar Surface Area: 76.83 Å^2
• Rotatable Bonds: 6