N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 182442
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCC1(c2cc(c(cc2)OC)OC)CCCC1
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)CNC(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C23H27NO5/c1-26-17-10-9-16(13-20(17)27-2)23(11-5-6-12-23)15-24-22(25)21-14-28-18-7-3-4-8-19(18)29-21/h3-4,7-10,13,21H,5-6,11-12,14-15H2,1-2H3,(H,24,25)
• InChIKey: RGOCBNRQBJJYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-{[1-(3,4-dimethoxyphenyl)cyclopentyl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

Database IDs

• PubChem SID: 164238352
• PubChem CID: 2836299

CALCULATED PROPERTIES

• Acid pKa: 12.817027
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4592283
• LogD (pH = 7.4): 3.4592266
• Log P: 3.4592283
• Molar Refractivity: 108.1277 cm^3
• Polarizability: 42.64224 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