N'-(2H-1,3-benzodioxol-5-ylmethyl)-N'-(pentan-3-yl)-N-(1,3,4-thiadiazol-2-yl)ethanediamide

• ChemBase ID: 517542
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: C(=O)(C(=O)Nc1scnn1)N(Cc1cc2c(OCO2)cc1)C(CC)CC
• Canonical SMILES: CCC(N(C(=O)C(=O)Nc1nncs1)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C17H20N4O4S/c1-3-12(4-2)21(16(23)15(22)19-17-20-18-9-26-17)8-11-5-6-13-14(7-11)25-10-24-13/h5-7,9,12H,3-4,8,10H2,1-2H3,(H,19,20,22)
• InChIKey: IYAKNVGHGKJSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2H-1,3-benzodioxol-5-ylmethyl)-N'-(pentan-3-yl)-N-(1,3,4-thiadiazol-2-yl)ethanediamide
• IUPAC Traditional name: N'-(2H-1,3-benzodioxol-5-ylmethyl)-N'-(pentan-3-yl)-N-(1,3,4-thiadiazol-2-yl)ethanediamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-N-(1-ethylpropyl)-N'-1,3,4-thiadiazol-2-ylethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.622741
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.436359
• LogD (pH = 7.4): 2.433927
• Log P: 2.4363904
• Molar Refractivity: 97.7309 cm^3
• Polarizability: 36.56596 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -2.9
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 7