ethyl 3-[8-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl]propanoate hydrochloride

• ChemBase ID: 217691
• Molecular Formular: C25H30ClNO7
• Molecular Mass: 491.9612
• Monoisotopic Mass: 491.17107999
• SMILES: c12oc(=O)c(c(c1ccc(c2CNCc1cc(c(cc1)OC)OC)O)C)CCC(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2CNCc1ccc(c(c1)OC)OC)O.Cl
• InChI: InChI=1S/C25H29NO7.ClH/c1-5-32-23(28)11-8-18-15(2)17-7-9-20(27)19(24(17)33-25(18)29)14-26-13-16-6-10-21(30-3)22(12-16)31-4;/h6-7,9-10,12,26-27H,5,8,11,13-14H2,1-4H3;1H
• InChIKey: CQRWHRDYTSQQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[8-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl]propanoate hydrochloride
• IUPAC Traditional name: ethyl 3-[8-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-7-hydroxy-4-methyl-2-oxochromen-3-yl]propanoate hydrochloride

Database IDs

• PubChem SID: 164273601
• PubChem CID: 52994244

CALCULATED PROPERTIES

• Acid pKa: 6.5977116
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0252861
• LogD (pH = 7.4): 2.0515795
• Log P: 2.0823786
• Molar Refractivity: 123.3407 cm^3
• Polarizability: 47.96903 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds