1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]urea

• ChemBase ID: 785890
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: n1c(c(sc1CCCNC(=O)Nc1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C17H21N3O3S/c1-11-12(2)24-16(19-11)4-3-7-18-17(21)20-13-5-6-14-15(10-13)23-9-8-22-14/h5-6,10H,3-4,7-9H2,1-2H3,(H2,18,20,21)
• InChIKey: BHHNMOVAXCXPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]urea
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 3.13
• LOG S: -4.41

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.733514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3723192
• LogD (pH = 7.4): 2.3735406
• Log P: 2.3735566
• Molar Refractivity: 93.702 cm^3
• Polarizability: 35.269215 Å^3
• Polar Surface Area: 72.48 Å^2