N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 407391
• Molecular Formular: C15H21N5O3
• Molecular Mass: 319.35894
• Monoisotopic Mass: 319.16443956
• SMILES: n1c(n[nH]c1C)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H21N5O3/c1-9-5-12(23-20-9)6-11-7-22-8-13(11)17-15(21)4-3-14-16-10(2)18-19-14/h5,11,13H,3-4,6-8H2,1-2H3,(H,17,21)(H,16,18,19)/t11-,13+/m1/s1
• InChIKey: IFSVYYFYHZXKCJ-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.110612646
• LogD (pH = 7.4): -0.117582515
• Log P: -0.10981067
• Molar Refractivity: 84.3843 cm^3
• Polarizability: 31.362314 Å^3
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.23
• LOG S: -1.78
• Polar Surface Area: 105.93 Å^2
• Rotatable Bonds: 6