2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]acetamide

• ChemBase ID: 861590
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCCc1nc2c(o1)cc(cc2)C)N
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)CCCNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C18H23N5O2/c1-10-6-7-13-14(9-10)25-15(21-13)5-4-8-20-18(24)17(19)16-11(2)22-23-12(16)3/h6-7,9,17H,4-5,8,19H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: GBNDVWFWGVODRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671609
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8367157
• LogD (pH = 7.4): 0.73118645
• Log P: 1.0241573
• Molar Refractivity: 95.6091 cm^3
• Polarizability: 37.44978 Å^3
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.59
• LOG S: -3.05
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 6