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

• ChemBase ID: 444378
• Molecular Formular: C18H15N5O4S
• Molecular Mass: 397.4078
• Monoisotopic Mass: 397.08447499
• SMILES: C(=O)(Nc1scnn1)C(=O)N(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccnc1)Nc1nncs1
• InChI: InChI=1S/C18H15N5O4S/c24-16(21-18-22-20-10-28-18)17(25)23(9-13-2-1-5-19-7-13)8-12-3-4-14-15(6-12)27-11-26-14/h1-7,10H,8-9,11H2,(H,21,22,24)
• InChIKey: XRILRCXYIMKBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.622571
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0524827
• LogD (pH = 7.4): 1.1212898
• Log P: 1.1247633
• Molar Refractivity: 101.9712 cm^3
• Polarizability: 37.90537 Å^3
• Polar Surface Area: 106.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.5
• LOG S: -1.68
• Polar Surface Area: 106.54 Å^2
• Rotatable Bonds: 6