2,3-dimethoxy-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide

• ChemBase ID: 337933
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: s1c(NC(=O)c2c(c(OC)ccc2)OC)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1cccc(c1OC)OC)C
• InChI: InChI=1S/C16H21N3O3S/c1-5-7-10(2)15-18-19-16(23-15)17-14(20)11-8-6-9-12(21-3)13(11)22-4/h6,8-10H,5,7H2,1-4H3,(H,17,19,20)
• InChIKey: AEQZINUDPGXDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
• IUPAC Traditional name: 2,3-dimethoxy-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]benzamide
• Synonyms: 2,3-dimethoxy-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.418445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4647577
• LogD (pH = 7.4): 3.4608731
• Log P: 3.4648085
• Molar Refractivity: 92.1665 cm^3
• Polarizability: 34.075397 Å^3
• Polar Surface Area: 73.34 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: 3.15
• LOG S: -4.34
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 7