N-[2-(2,4-dimethoxyphenyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 771050
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: C1(C(=O)NCCc2c(cc(cc2)OC)OC)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1ccc(c(c1)OC)CCNC(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C21H25NO5/c1-24-17-8-7-14(19(12-17)26-3)9-10-22-21(23)16-11-15-5-4-6-18(25-2)20(15)27-13-16/h4-8,12,16H,9-11,13H2,1-3H3,(H,22,23)
• InChIKey: HIOJEYNGJWKIQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dimethoxyphenyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(2,4-dimethoxyphenyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[2-(2,4-dimethoxyphenyl)ethyl]-8-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6355376
• LogD (pH = 7.4): 2.6355376
• Log P: 2.6355376
• Molar Refractivity: 101.9938 cm^3
• Polarizability: 39.686893 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -4.16
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 7