4-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 502123
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c1(NC(=O)c2ccc(CN(CC3OCCC3)CC)cc2)scnn1
• Canonical SMILES: CCN(Cc1ccc(cc1)C(=O)Nc1nncs1)CC1CCCO1
• InChI: InChI=1S/C17H22N4O2S/c1-2-21(11-15-4-3-9-23-15)10-13-5-7-14(8-6-13)16(22)19-17-20-18-12-24-17/h5-8,12,15H,2-4,9-11H2,1H3,(H,19,20,22)
• InChIKey: NNQBOEVIQBWVFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• IUPAC Traditional name: 4-{[ethyl(oxolan-2-ylmethyl)amino]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 4-{[ethyl(tetrahydrofuran-2-ylmethyl)amino]methyl}-N-1,3,4-thiadiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.481995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6782688
• LogD (pH = 7.4): 1.0621253
• Log P: 2.1052892
• Molar Refractivity: 97.942 cm^3
• Polarizability: 36.10215 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -3.49
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7