methyl({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)[(2E)-3-phenylprop-2-en-1-yl]amine

• ChemBase ID: 837303
• Molecular Formular: C21H28N4OS
• Molecular Mass: 384.53822
• Monoisotopic Mass: 384.19838254
• SMILES: n1(c(nnc1SCC1OCCC1)CN(C/C=C/c1ccccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC1CCCO1)CN(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C21H28N4OS/c1-3-13-25-20(22-23-21(25)27-17-19-12-8-15-26-19)16-24(2)14-7-11-18-9-5-4-6-10-18/h3-7,9-11,19H,1,8,12-17H2,2H3/b11-7+
• InChIKey: SRFZCZGEKSESHW-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• IUPAC Traditional name: methyl({5-[(oxolan-2-ylmethyl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)[(2E)-3-phenylprop-2-en-1-yl]amine
• Synonyms: (2E)-N-({4-allyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-N-methyl-3-phenyl-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9035256
• LogD (pH = 7.4): 3.643873
• Log P: 3.6695728
• Molar Refractivity: 116.7794 cm^3
• Polarizability: 43.95831 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.51
• LOG S: -4.52
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 10