3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methyl-1-(4-methyl-2-oxo-2H-chromen-7-yl)urea

• ChemBase ID: 487833
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Nc1cc2oc(=O)cc(c2cc1)C)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)C)C
• InChI: InChI=1S/C19H21N3O3S/c1-10-8-17(23)25-16-9-14(6-7-15(10)16)21-19(24)22(5)11(2)18-12(3)26-13(4)20-18/h6-9,11H,1-5H3,(H,21,24)
• InChIKey: VPPGPYKNDVDAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methyl-1-(4-methyl-2-oxo-2H-chromen-7-yl)urea
• IUPAC Traditional name: 3-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-3-methyl-1-(4-methyl-2-oxochromen-7-yl)urea
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-N'-(4-methyl-2-oxo-2H-chromen-7-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.017203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.233421
• LogD (pH = 7.4): 3.2366564
• Log P: 3.2366989
• Molar Refractivity: 102.4534 cm^3
• Polarizability: 38.15536 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.45
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 3