3-methyl-6-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 546015
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c2n(c3cc4oc(=O)n(c4cc3)C)ccn2)n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nccn1c1ccc2c(c1)oc(=O)n2C)C
• InChI: InChI=1S/C18H19N5O2/c1-11(2)8-12-9-14(21-20-12)17-19-6-7-23(17)13-4-5-15-16(10-13)25-18(24)22(15)3/h4-7,9-11H,8H2,1-3H3,(H,20,21)
• InChIKey: SUOZWVCIKHGMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-methyl-6-{2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]imidazol-1-yl}-1,3-benzoxazol-2-one
• Synonyms: 6-[2-(5-isobutyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]-3-methyl-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.718527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0707433
• LogD (pH = 7.4): 3.126563
• Log P: 3.1273332
• Molar Refractivity: 114.5688 cm^3
• Polarizability: 36.602943 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -4.36
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 4