N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 860019
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: n1nc(c(s1)CNC(=O)C1Cc2c(OCC1)cccc2)C
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1snnc1C
• InChI: InChI=1S/C15H17N3O2S/c1-10-14(21-18-17-10)9-16-15(19)12-6-7-20-13-5-3-2-4-11(13)8-12/h2-5,12H,6-9H2,1H3,(H,16,19)
• InChIKey: CBFNIKXZCVYWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.578525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9610977
• LogD (pH = 7.4): 1.9610987
• Log P: 1.9610987
• Molar Refractivity: 81.2778 cm^3
• Polarizability: 30.846313 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -3.25
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 3