methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase ID: 401164
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H21N5O2S/c1-21(10-14-13-5-3-4-6-15(13)24-20-14)9-12-7-8-16(23-12)25-17-19-18-11-22(17)2/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: AHMOZFVEVNIKQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC Traditional name: methyl({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• Synonyms: N-methyl-1-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6690373
• LogD (pH = 7.4): 2.4406505
• Log P: 2.4687724
• Molar Refractivity: 99.5161 cm^3
• Polarizability: 36.698936 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.81
• LOG S: -3.21
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 6