2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 226572
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: c1(c(cc(cc1OC)NC(=O)Cc1cc2c(OC(CC2)(C)C)cc1)OC)OC
• Canonical SMILES: COc1cc(NC(=O)Cc2ccc3c(c2)CCC(O3)(C)C)cc(c1OC)OC
• InChI: InChI=1S/C22H27NO5/c1-22(2)9-8-15-10-14(6-7-17(15)28-22)11-20(24)23-16-12-18(25-3)21(27-5)19(13-16)26-4/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,23,24)
• InChIKey: PYZZKMIICIRASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-(2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164282482
• PubChem CID: 71753734

CALCULATED PROPERTIES

• Acid pKa: 13.690013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5962198
• LogD (pH = 7.4): 3.5962195
• Log P: 3.5962198
• Molar Refractivity: 108.4633 cm^3
• Polarizability: 41.43906 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds