N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 391630
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1Cc2c(OC1)cccc2)C
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C19H23N3O2/c1-22(11-17-15-7-3-4-8-16(15)20-21-17)19(23)14-10-13-6-2-5-9-18(13)24-12-14/h2,5-6,9,14H,3-4,7-8,10-12H2,1H3,(H,20,21)
• InChIKey: QWKHSSRFSCWNDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.645458
• LogD (pH = 7.4): 2.6455686
• Log P: 2.64557
• Molar Refractivity: 93.4248 cm^3
• Polarizability: 35.412155 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -3.96
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3