N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase ID: 467847
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cccc3)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H23NO3/c1-24-20-11-16-7-4-6-15(16)10-18(20)21(23)22-12-14-9-17-5-2-3-8-19(17)25-13-14/h2-3,5,8,10-11,14H,4,6-7,9,12-13H2,1H3,(H,22,23)
• InChIKey: RFITYWYZEAMULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-methoxy-2,3-dihydro-1H-indene-5-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-methoxyindane-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.393358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.686036
• LogD (pH = 7.4): 3.686036
• Log P: 3.686036
• Molar Refractivity: 97.8495 cm^3
• Polarizability: 37.22371 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.14
• LOG S: -5.2
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4