N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 708249
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H23N3O3/c1-24-14-7-6-13-8-12(11-25-17(13)9-14)10-20-19(23)18-15-4-2-3-5-16(15)21-22-18/h6-7,9,12H,2-5,8,10-11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: BFAJRADJFUPESP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.061023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5847285
• LogD (pH = 7.4): 2.5847318
• Log P: 2.5847328
• Molar Refractivity: 95.7974 cm^3
• Polarizability: 35.90161 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.61
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4