2-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

• ChemBase ID: 865087
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1(c(c(c2c1cccc2)CNCC1Oc2c(OC1)cccc2)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-14-17(16-6-2-3-7-18(16)24(14)12-21(22)25)11-23-10-15-13-26-19-8-4-5-9-20(19)27-15/h2-9,15,23H,10-13H2,1H3,(H2,22,25)
• InChIKey: HUFOYSMWFPWWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-2-methylindol-1-yl)acetamide
• Synonyms: 2-(3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.113127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.016077
• LogD (pH = 7.4): 0.29659578
• Log P: 2.099255
• Molar Refractivity: 103.0623 cm^3
• Polarizability: 41.298176 Å^3
• Polar Surface Area: 78.51 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: 2.96
• LOG S: -4.39
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6