3-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 699146
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: c1(NC(=O)c2cc(CN(Cc3cc4c(OCO4)cc3)C)ccc2)scnn1
• Canonical SMILES: CN(Cc1ccc2c(c1)OCO2)Cc1cccc(c1)C(=O)Nc1nncs1
• InChI: InChI=1S/C19H18N4O3S/c1-23(10-14-5-6-16-17(8-14)26-12-25-16)9-13-3-2-4-15(7-13)18(24)21-19-22-20-11-27-19/h2-8,11H,9-10,12H2,1H3,(H,21,22,24)
• InChIKey: UCJOQLHRHONHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• IUPAC Traditional name: 3-{[(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-N-(1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 3-{[(1,3-benzodioxol-5-ylmethyl)(methyl)amino]methyl}-N-1,3,4-thiadiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.450916
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6630961
• LogD (pH = 7.4): 2.3584101
• Log P: 2.81353
• Molar Refractivity: 105.3182 cm^3
• Polarizability: 38.994312 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.78
• LOG S: -4.36
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 6