N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

• ChemBase ID: 495786
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C21H24N2O4/c1-12-18(19-15(23-12)6-4-7-16(19)24)21(25)22-10-13-9-14-5-3-8-17(26-2)20(14)27-11-13/h3,5,8,13,23H,4,6-7,9-11H2,1-2H3,(H,22,25)
• InChIKey: DGTOPNDLKNSPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carboxamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.952472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.029767
• LogD (pH = 7.4): 2.029662
• Log P: 2.0297687
• Molar Refractivity: 103.177 cm^3
• Polarizability: 38.77289 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.48
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 4