1-[1-(methoxymethyl)cyclopentyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase ID: 429497
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n1c(NC(=O)NC2(COC)CCCC2)snc1c1ccccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N4O2S/c1-22-11-16(9-5-6-10-16)19-14(21)18-15-17-13(20-23-15)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H2,17,18,19,20,21)
• InChIKey: FDCLYIJBDFTNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(methoxymethyl)cyclopentyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-[1-(methoxymethyl)cyclopentyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• Synonyms: N-[1-(methoxymethyl)cyclopentyl]-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.39
• LOG S: -4.52
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 101.7468 cm^3
• Polarizability: 34.579926 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.247327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4812167
• LogD (pH = 7.4): 3.48063
• Log P: 3.4812253