N-[3-(1H-indazol-1-yl)propyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 512706
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)C1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-26-18-8-7-15-11-17(14-27-20(15)12-18)21(25)22-9-4-10-24-19-6-3-2-5-16(19)13-23-24/h2-3,5-8,12-13,17H,4,9-11,14H2,1H3,(H,22,25)
• InChIKey: YJRWEJCBALBKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-7-methoxychromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.373547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2461507
• LogD (pH = 7.4): 2.2461643
• Log P: 2.2461643
• Molar Refractivity: 113.8853 cm^3
• Polarizability: 40.796024 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -4.32
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6