N-methyl-3-(1,2-oxazinan-2-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase ID: 763055
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: n1c(noc1CN(C(=O)CCN1OCCCC1)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCN1CCCCO1
• InChI: InChI=1S/C16H21N5O3/c1-20(15(22)6-10-21-9-2-3-11-23-21)12-14-18-16(19-24-14)13-4-7-17-8-5-13/h4-5,7-8H,2-3,6,9-12H2,1H3
• InChIKey: LMSCZJMECXWZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(1,2-oxazinan-2-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: N-methyl-3-(1,2-oxazinan-2-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• Synonyms: N-methyl-3-(1,2-oxazinan-2-yl)-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5074577
• LogD (pH = 7.4): 0.5084841
• Log P: 0.50849724
• Molar Refractivity: 98.6908 cm^3
• Polarizability: 34.12626 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.33
• LOG S: -3.21
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 6