N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 675397
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C21H29N3O3/c1-13(2)24-15(4)18(14(3)22-24)11-23(5)21(25)17-10-16-8-7-9-19(26-6)20(16)27-12-17/h7-9,13,17H,10-12H2,1-6H3
• InChIKey: AROBCMBAJPQOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-8-methoxy-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methoxy-N-methyl-3-chromanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.416255
• LogD (pH = 7.4): 2.4180467
• Log P: 2.4180696
• Molar Refractivity: 117.0211 cm^3
• Polarizability: 40.421307 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -4.11
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5