N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanamide

• ChemBase ID: 443989
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(c(onc1C)C)CNC(=O)CCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(CCc1[nH]c2c(n1)c(C)c(cc2)C)NCc1c(C)noc1C
• InChI: InChI=1S/C18H22N4O2/c1-10-5-6-15-18(11(10)2)21-16(20-15)7-8-17(23)19-9-14-12(3)22-24-13(14)4/h5-6H,7-9H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: ZEPRONFGFHLOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanamide
• IUPAC Traditional name: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propanamide
• Synonyms: 3-(4,5-dimethyl-1H-benzimidazol-2-yl)-N-[(3,5-dimethylisoxazol-4-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.598922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4133283
• LogD (pH = 7.4): 2.049106
• Log P: 2.0709577
• Molar Refractivity: 92.8996 cm^3
• Polarizability: 35.839684 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.31
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5