3-[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase ID: 410304
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)c1c[n+]([O-])ccc1
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H25N3O2/c1-26(16-19-8-3-2-4-9-19)24(14-20-10-5-6-11-21(20)15-24)18-25-23(28)22-12-7-13-27(29)17-22/h2-13,17H,14-16,18H2,1H3,(H,25,28)
• InChIKey: MBAQGFVYWXXUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)nicotinamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.768516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8611537
• LogD (pH = 7.4): 0.72308177
• Log P: 2.349409
• Molar Refractivity: 116.0572 cm^3
• Polarizability: 43.760338 Å^3
• Polar Surface Area: 59.28 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: 3.0
• LOG S: -5.29
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 6