3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(3-methoxyphenyl)methyl]urea

• ChemBase ID: 565732
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)Nc1nnc(s1)C(C)(C)C
• InChI: InChI=1S/C15H20N4O2S/c1-15(2,3)12-18-19-14(22-12)17-13(20)16-9-10-6-5-7-11(8-10)21-4/h5-8H,9H2,1-4H3,(H2,16,17,19,20)
• InChIKey: AMAQVNSZXRFPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(3-methoxyphenyl)methyl]urea
• IUPAC Traditional name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(3-methoxyphenyl)methyl]urea
• Synonyms: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-(3-methoxybenzyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.328487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.049779
• LogD (pH = 7.4): 3.0492995
• Log P: 3.0497859
• Molar Refractivity: 88.5178 cm^3
• Polarizability: 32.703583 Å^3
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -4.27
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5