[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine

• ChemBase ID: 776116
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(Cc1ccc(o1)Sc1nncn1C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C16H19N5O2S/c1-20(8-12-7-14(23-19-12)11-3-4-11)9-13-5-6-15(22-13)24-16-18-17-10-21(16)2/h5-7,10-11H,3-4,8-9H2,1-2H3
• InChIKey: POHKBBSUXNLCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• IUPAC Traditional name: [(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• Synonyms: 1-(5-cyclopropylisoxazol-3-yl)-N-methyl-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1667322
• LogD (pH = 7.4): 1.8537849
• Log P: 1.8757552
• Molar Refractivity: 94.3455 cm^3
• Polarizability: 34.941208 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.18
• LOG S: -2.57
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 7