4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 752316
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(sc(nn1)C)NC(=O)c1ccc(CN([C@@H]2[C@@H](O)COC2)CC)cc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1ccc(cc1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C17H22N4O3S/c1-3-21(14-9-24-10-15(14)22)8-12-4-6-13(7-5-12)16(23)18-17-20-19-11(2)25-17/h4-7,14-15,22H,3,8-10H2,1-2H3,(H,18,20,23)/t14-,15-/m0/s1
• InChIKey: FYCDZDHLVZTHNL-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• IUPAC Traditional name: 4-({ethyl[(3S,4R)-4-hydroxyoxolan-3-yl]amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• Synonyms: 4-({ethyl[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]amino}methyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.700823
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3425463
• LogD (pH = 7.4): 0.4246444
• Log P: 1.1566279
• Molar Refractivity: 98.8352 cm^3
• Polarizability: 36.673805 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.57
• LOG S: -3.19
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6