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

• ChemBase ID: 774729
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: n1[nH]c2c(c1CCC(=O)NCC1Cc3c(OC1)cc(cc3)OC)CCCC2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H27N3O3/c1-26-16-7-6-15-10-14(13-27-20(15)11-16)12-22-21(25)9-8-19-17-4-2-3-5-18(17)23-24-19/h6-7,11,14H,2-5,8-10,12-13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: PASNPYCDASJCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.146163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4973383
• LogD (pH = 7.4): 2.49753
• Log P: 2.4975326
• Molar Refractivity: 104.398 cm^3
• Polarizability: 39.77881 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.0
• LOG S: -4.46
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6