N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrrole-3-carboxamide

• ChemBase ID: 622402
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(C(=O)NCC2Cc3c(OC2)c(OC)ccc3)c[nH]cc1
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1c[nH]cc1
• InChI: InChI=1S/C16H18N2O3/c1-20-14-4-2-3-12-7-11(10-21-15(12)14)8-18-16(19)13-5-6-17-9-13/h2-6,9,11,17H,7-8,10H2,1H3,(H,18,19)
• InChIKey: QIRMEDDNXZMZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1H-pyrrole-3-carboxamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.731103
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7582346
• LogD (pH = 7.4): 1.7582345
• Log P: 1.7582347
• Molar Refractivity: 79.7271 cm^3
• Polarizability: 30.306065 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.56
• LOG S: -2.62
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 4