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

• ChemBase ID: 626297
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)c1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)CCCO2)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H23N3O2/c23-19(14-7-8-18-13(12-14)4-3-11-24-18)20-10-9-17-15-5-1-2-6-16(15)21-22-17/h7-8,12H,1-6,9-11H2,(H,20,23)(H,21,22)
• InChIKey: MBIIXBPBKDVHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.87
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 2.68

JChem

• Molar Refractivity: 94.5082 cm^3
• Polarizability: 35.120247 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.071185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.708255
• LogD (pH = 7.4): 2.709125
• Log P: 2.7091362