N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase ID: 781412
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c26-20(15-25-21(27)18-8-3-1-7-17(18)14-23-25)22-11-5-12-24-13-10-16-6-2-4-9-19(16)24/h1-4,6-9,14H,5,10-13,15H2,(H,22,26)
• InChIKey: DCHXWYPIWDXIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(1-oxophthalazin-2-yl)acetamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-(1-oxophthalazin-2(1H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.151333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0602005
• LogD (pH = 7.4): 2.1171186
• Log P: 2.1178946
• Molar Refractivity: 106.5703 cm^3
• Polarizability: 39.015633 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.77
• LOG S: -3.35
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6