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

• ChemBase ID: 438130
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C1(C(=O)NCCCn2ncc(c2)C)Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCCn1ncc(c1)C
• InChI: InChI=1S/C18H23N3O3/c1-13-10-20-21(11-13)8-4-7-19-18(22)15-9-14-5-3-6-16(23-2)17(14)24-12-15/h3,5-6,10-11,15H,4,7-9,12H2,1-2H3,(H,19,22)
• InChIKey: LJWKCNBEZIXZOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.274419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7405839
• LogD (pH = 7.4): 1.7407063
• Log P: 1.740708
• Molar Refractivity: 102.5988 cm^3
• Polarizability: 35.068966 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.04
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6