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

• ChemBase ID: 451474
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(Cc2c(C1)cccc2)CCCNC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O3/c24-20(22-17-6-7-18-19(12-17)26-11-10-25-18)21-8-3-9-23-13-15-4-1-2-5-16(15)14-23/h1-2,4-7,12H,3,8-11,13-14H2,(H2,21,22,24)
• InChIKey: YZGHWFGIHHRNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.733295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08770457
• LogD (pH = 7.4): 1.638058
• Log P: 2.168524
• Molar Refractivity: 101.5035 cm^3
• Polarizability: 38.401134 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -3.99
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5