N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 616114
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1(NC(=O)C2Cc3c(OC2)ccc(c3)OC)c2c([nH]c1)cccc2
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N2O3/c1-23-14-6-7-18-12(9-14)8-13(11-24-18)19(22)21-17-10-20-16-5-3-2-4-15(16)17/h2-7,9-10,13,20H,8,11H2,1H3,(H,21,22)
• InChIKey: MDTPRIBWZGBTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-(1H-indol-3-yl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-1H-indol-3-yl-6-methoxy-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.424553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0540762
• LogD (pH = 7.4): 3.0540724
• Log P: 3.0540764
• Molar Refractivity: 92.3447 cm^3
• Polarizability: 36.156914 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.16
• LOG S: -4.25
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 3