N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase ID: 726906
• Molecular Formular: C18H24N8O2
• Molecular Mass: 384.43556
• Monoisotopic Mass: 384.20222205
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C18H24N8O2/c1-13(2)24(3)11-17-20-22-23-26(17)12-18(27)25(4)10-15-9-16(21-28-15)14-5-7-19-8-6-14/h5-9,13H,10-12H2,1-4H3
• InChIKey: UVYAUODCDJLEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}acetamide
• Synonyms: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methyl-N-[(3-pyridin-4-ylisoxazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.97631174
• LogD (pH = 7.4): 0.030058319
• Log P: 0.08347363
• Molar Refractivity: 116.8113 cm^3
• Polarizability: 40.34807 Å^3
• Polar Surface Area: 106.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: -0.7
• LOG S: -2.71
• Polar Surface Area: 106.07 Å^2
• Rotatable Bonds: 8