N-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 846273
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: C1(C(=O)NCc2cc(c(c(c2)OC)OC)OC)c2c(CC1)cccc2
• Canonical SMILES: COc1cc(CNC(=O)C2CCc3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C20H23NO4/c1-23-17-10-13(11-18(24-2)19(17)25-3)12-21-20(22)16-9-8-14-6-4-5-7-15(14)16/h4-7,10-11,16H,8-9,12H2,1-3H3,(H,21,22)
• InChIKey: WLUWNAGXCCVCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-[(3,4,5-trimethoxyphenyl)methyl]-2,3-dihydro-1H-indene-1-carboxamide
• Synonyms: N-(3,4,5-trimethoxybenzyl)indane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8718686
• LogD (pH = 7.4): 2.8718686
• Log P: 2.8718686
• Molar Refractivity: 95.9002 cm^3
• Polarizability: 37.157223 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -3.77
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6