N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 496004
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)c([nH]cc1)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cc[nH]c1C
• InChI: InChI=1S/C17H20N2O3/c1-11-15(5-6-18-11)17(20)19-9-12-7-13-3-4-14(21-2)8-16(13)22-10-12/h3-6,8,12,18H,7,9-10H2,1-2H3,(H,19,20)
• InChIKey: GAIPBWKUJIGKKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-methyl-1H-pyrrole-3-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methyl-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9577959
• LogD (pH = 7.4): 1.957796
• Log P: 1.9577961
• Molar Refractivity: 84.8768 cm^3
• Polarizability: 32.06654 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: 1.99
• LOG S: -3.09
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 4