5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 439759
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: s1c(nnc1C)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1nnc(s1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C14H17N3OS/c1-10-16-17-14(19-10)15-9-11-6-7-18-13-5-3-2-4-12(13)8-11/h2-5,11H,6-9H2,1H3,(H,15,17)
• InChIKey: MWULAJFYJGIQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.44381
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.21983
• LogD (pH = 7.4): 2.219856
• Log P: 2.2198565
• Molar Refractivity: 78.6688 cm^3
• Polarizability: 28.817802 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.72
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3