N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 857292
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1n(c(c(c1C)CCC(=O)NCCCc1nc2c(o1)cc(cc2)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCCc1oc2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H26N4O2/c1-13-7-9-17-18(12-13)26-20(22-17)6-5-11-21-19(25)10-8-16-14(2)23-24(4)15(16)3/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,21,25)
• InChIKey: GURYTPZWMKCFCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.510705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4119208
• LogD (pH = 7.4): 2.4144104
• Log P: 2.4144423
• Molar Refractivity: 112.4304 cm^3
• Polarizability: 39.52869 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.94
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7