methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase ID: 370324
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: c1(onc(c1)C)CN(Cc1sc(cc1)CN1CCCC1)C
• Canonical SMILES: CN(Cc1onc(c1)C)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C16H23N3OS/c1-13-9-14(20-17-13)10-18(2)11-15-5-6-16(21-15)12-19-7-3-4-8-19/h5-6,9H,3-4,7-8,10-12H2,1-2H3
• InChIKey: MTYPIYHNCIYTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC Traditional name: methyl[(3-methyl-1,2-oxazol-5-yl)methyl]{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• Synonyms: N-methyl-1-(3-methylisoxazol-5-yl)-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.160085
• LogD (pH = 7.4): 0.69063413
• Log P: 2.4475474
• Molar Refractivity: 87.882 cm^3
• Polarizability: 33.368484 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.82
• LOG S: -1.97
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 6