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

• ChemBase ID: 696065
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c1(n[nH]c(c1)CN(C(=O)C1Cc2c(OC1)c(OC)ccc2)C)c1sccc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C20H21N3O3S/c1-23(11-15-10-16(22-21-15)18-7-4-8-27-18)20(24)14-9-13-5-3-6-17(25-2)19(13)26-12-14/h3-8,10,14H,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: SJDJVADIIIAHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.68439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9202764
• LogD (pH = 7.4): 2.9203014
• Log P: 2.9203038
• Molar Refractivity: 104.4281 cm^3
• Polarizability: 41.06697 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: 2.67
• LOG S: -4.28
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5