3-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)urea

• ChemBase ID: 846041
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: c1(sc(nn1)Cc1ccccc1)NC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1ccccc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H20N4O2S/c25-19(21-13-17-16-9-5-4-8-15(16)10-11-26-17)22-20-24-23-18(27-20)12-14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H2,21,22,24,25)
• InChIKey: AKTSWLOTWBXRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)urea
• IUPAC Traditional name: 3-(5-benzyl-1,3,4-thiadiazol-2-yl)-1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)urea
• Synonyms: N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-(3,4-dihydro-1H-isochromen-1-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.324991
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2949338
• LogD (pH = 7.4): 3.2944503
• Log P: 3.2949405
• Molar Refractivity: 107.0974 cm^3
• Polarizability: 39.636147 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: 3.43
• LOG S: -4.9
• Polar Surface Area: 76.14 Å^2
• Rotatable Bonds: 5