1-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase ID: 409504
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: c1(NC(=O)NC2c3c(OC(C2)(C)C)ccc(c3)OC)snnc1
• Canonical SMILES: COc1ccc2c(c1)C(NC(=O)Nc1cnns1)CC(O2)(C)C
• InChI: InChI=1S/C15H18N4O3S/c1-15(2)7-11(17-14(20)18-13-8-16-19-23-13)10-6-9(21-3)4-5-12(10)22-15/h4-6,8,11H,7H2,1-3H3,(H2,17,18,20)
• InChIKey: PTSZQMIXZHSWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)-3-(1,2,3-thiadiazol-5-yl)urea
• Synonyms: N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-N'-1,2,3-thiadiazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.520544
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9102644
• LogD (pH = 7.4): 1.9071904
• Log P: 1.9103044
• Molar Refractivity: 87.1149 cm^3
• Polarizability: 32.792534 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.61
• LOG S: -3.87
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 3