3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase ID: 727808
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: n1nc(sc1CNC(=O)Nc1cc2c(cc1C)OCCO2)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C15H18N4O3S/c1-3-13-18-19-14(23-13)8-16-15(20)17-10-7-12-11(6-9(10)2)21-4-5-22-12/h6-7H,3-5,8H2,1-2H3,(H2,16,17,20)
• InChIKey: NVFUWVOIDKHSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC Traditional name: 3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.833088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5239251
• LogD (pH = 7.4): 1.5239267
• Log P: 1.5239269
• Molar Refractivity: 88.8314 cm^3
• Polarizability: 32.622913 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.74
• LOG S: -3.12
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 4