N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 345652
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: c1(noc(c1)CC(C)C)C(=O)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C)C
• InChI: InChI=1S/C24H35N3O2/c1-18(2)14-22-15-23(25-29-22)24(28)26(4)16-20-9-7-12-27(17-20)13-11-21-10-6-5-8-19(21)3/h5-6,8,10,15,18,20H,7,9,11-14,16-17H2,1-4H3
• InChIKey: QMHOGGVLZNBITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-isobutyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2276857
• LogD (pH = 7.4): 2.6950731
• Log P: 4.5308247
• Molar Refractivity: 119.4022 cm^3
• Polarizability: 45.09476 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.88
• LOG S: -4.57
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7