N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 495194
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)C1Oc2c(OC1)cccc2)C
• Canonical SMILES: Cc1cc(CNC(=O)C2COc3c(O2)cccc3)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H22N2O3/c1-12-8-15(20-16(9-12)13(2)14(3)23-20)10-22-21(24)19-11-25-17-6-4-5-7-18(17)26-19/h4-9,19,23H,10-11H2,1-3H3,(H,22,24)
• InChIKey: RXHSLUWSMYFSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.764802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6426907
• LogD (pH = 7.4): 3.6426888
• Log P: 3.6426907
• Molar Refractivity: 100.4954 cm^3
• Polarizability: 39.61531 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.37
• LOG S: -4.63
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 3