N3,N3-dimethyl-N5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-thiadiazole-3,5-diamine

• ChemBase ID: 481875
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n1c(nsc1NCC1Cc2c(OCC1)cccc2)N(C)C
• Canonical SMILES: CN(c1nsc(n1)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C15H20N4OS/c1-19(2)14-17-15(21-18-14)16-10-11-7-8-20-13-6-4-3-5-12(13)9-11/h3-6,11H,7-10H2,1-2H3,(H,16,17,18)
• InChIKey: YHUASUNHYDTKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3,N3-dimethyl-N5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-thiadiazole-3,5-diamine
• IUPAC Traditional name: N3,N3-dimethyl-N5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-thiadiazole-3,5-diamine
• Synonyms: N~3~,N~3~-dimethyl-N~5~-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2,4-thiadiazole-3,5-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.804099
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4666038
• LogD (pH = 7.4): 3.4683518
• Log P: 3.4683743
• Molar Refractivity: 88.2932 cm^3
• Polarizability: 31.8634 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -3.75
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4