N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 831818
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n1c(cc([nH]1)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C)C(C)(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-20(2,3)17-10-15(21-22-17)11-23(4)19(24)14-9-13-7-6-8-16(25-5)18(13)26-12-14/h6-8,10,14H,9,11-12H2,1-5H3,(H,21,22)
• InChIKey: QKDWBTYYMQOKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-8-methoxy-N-methylchromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0404246
• LogD (pH = 7.4): 3.0409796
• Log P: 3.0409868
• Molar Refractivity: 101.0679 cm^3
• Polarizability: 38.73981 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.04
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5