1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea

• ChemBase ID: 732690
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: C(=O)(N(CC1Oc2c(OC1)cccc2)C)Nc1cc2ncn(c2cc1)CCC
• Canonical SMILES: CCCn1cnc2c1ccc(c2)NC(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C21H24N4O3/c1-3-10-25-14-22-17-11-15(8-9-18(17)25)23-21(26)24(2)12-16-13-27-19-6-4-5-7-20(19)28-16/h4-9,11,14,16H,3,10,12-13H2,1-2H3,(H,23,26)
• InChIKey: VEKHMMOPYYIKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-3-(1-propyl-1H-1,3-benzodiazol-5-yl)urea
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1-methyl-3-(1-propyl-1,3-benzodiazol-5-yl)urea
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-N'-(1-propyl-1H-benzimidazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.889159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8099964
• LogD (pH = 7.4): 3.0831354
• Log P: 3.0886478
• Molar Refractivity: 107.1875 cm^3
• Polarizability: 41.844368 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.41
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5