N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 671414
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(no1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2)CC1CCCCO1
• InChI: InChI=1S/C20H24N4O3/c1-14-21-17-8-3-4-9-19(17)24(14)13-16-11-18(22-27-16)20(25)23(2)12-15-7-5-6-10-26-15/h3-4,8-9,11,15H,5-7,10,12-13H2,1-2H3
• InChIKey: JTIZOHCYZKKSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-(oxan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5129735
• LogD (pH = 7.4): 2.1410117
• Log P: 2.1622648
• Molar Refractivity: 101.5935 cm^3
• Polarizability: 39.444378 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.88
• LOG S: -3.81
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 5