N-[(1-methylpiperidin-3-yl)methyl]-3-phenyl-N-(2-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 842367
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1(cc(no1)c1ccccc1)C(=O)N(CC1CN(CCC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1onc(c1)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C25H29N3O2/c1-27-15-8-11-21(18-27)19-28(16-14-20-9-4-2-5-10-20)25(29)24-17-23(26-30-24)22-12-6-3-7-13-22/h2-7,9-10,12-13,17,21H,8,11,14-16,18-19H2,1H3
• InChIKey: RNWXKQJMVLUZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methylpiperidin-3-yl)methyl]-3-phenyl-N-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(1-methylpiperidin-3-yl)methyl]-3-phenyl-N-(2-phenylethyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-[(1-methyl-3-piperidinyl)methyl]-3-phenyl-N-(2-phenylethyl)-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1316613
• LogD (pH = 7.4): 2.8473966
• Log P: 4.1309586
• Molar Refractivity: 120.5514 cm^3
• Polarizability: 47.102913 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.73
• LOG S: -4.55
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7