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

• ChemBase ID: 459321
• Molecular Formular: C16H20N6O3S
• Molecular Mass: 376.4334
• Monoisotopic Mass: 376.13175953
• SMILES: s1c(nnc1CNC(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCc1nnc(s1)N
• InChI: InChI=1S/C16H20N6O3S/c17-15-22-21-13(26-15)9-19-16(24)20-11-5-3-10(4-6-11)14(23)18-8-12-2-1-7-25-12/h3-6,12H,1-2,7-9H2,(H2,17,22)(H,18,23)(H2,19,20,24)
• InChIKey: ZXCXOTJVBSCLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 4-[({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.912387
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.021999113
• LogD (pH = 7.4): 0.022000507
• Log P: 0.022001807
• Molar Refractivity: 100.1687 cm^3
• Polarizability: 36.131207 Å^3
• Polar Surface Area: 131.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.05
• LOG S: -3.21
• Polar Surface Area: 131.26 Å^2
• Rotatable Bonds: 6