[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 637326
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(c(onc1C)C)CN(Cc1n(c(cc1)C)c1cnccc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C18H22N4O/c1-13-7-8-17(22(13)16-6-5-9-19-10-16)11-21(4)12-18-14(2)20-23-15(18)3/h5-10H,11-12H2,1-4H3
• InChIKey: SRYQUEWLBADHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• Synonyms: 1-(3,5-dimethylisoxazol-4-yl)-N-methyl-N-[(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.04044694
• LogD (pH = 7.4): 1.8551617
• Log P: 2.1980011
• Molar Refractivity: 103.0192 cm^3
• Polarizability: 35.328976 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -2.56
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5