3-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea

• ChemBase ID: 848229
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(cc2c(cc1OC)OCO2)NC(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: COc1cc2OCOc2cc1NC(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O4/c1-25-17-12-19-18(26-13-27-19)11-15(17)22-20(24)21-8-4-9-23-10-7-14-5-2-3-6-16(14)23/h2-3,5-6,11-12H,4,7-10,13H2,1H3,(H2,21,22,24)
• InChIKey: CYLCVPDBSFKYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• IUPAC Traditional name: 3-[3-(2,3-dihydroindol-1-yl)propyl]-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-N'-(6-methoxy-1,3-benzodioxol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.984821
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5185752
• LogD (pH = 7.4): 2.575475
• Log P: 2.576262
• Molar Refractivity: 103.4171 cm^3
• Polarizability: 38.638847 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.5
• LOG S: -4.88
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 6