4-{[methyl(oxolan-2-ylmethyl)amino]methyl}-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

• ChemBase ID: 393716
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1C(=O)Cc2c1ccc(NC(=O)c1ccc(CN(CC3OCCC3)C)cc1)c2
• Canonical SMILES: CN(Cc1ccc(cc1)C(=O)Nc1ccc2c(c1)CC(=O)N2)CC1CCCO1
• InChI: InChI=1S/C22H25N3O3/c1-25(14-19-3-2-10-28-19)13-15-4-6-16(7-5-15)22(27)23-18-8-9-20-17(11-18)12-21(26)24-20/h4-9,11,19H,2-3,10,12-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: JMOSEVRZKVZPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[methyl(oxolan-2-ylmethyl)amino]methyl}-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide
• IUPAC Traditional name: 4-{[methyl(oxolan-2-ylmethyl)amino]methyl}-N-(2-oxo-1,3-dihydroindol-5-yl)benzamide
• Synonyms: 4-{[methyl(tetrahydrofuran-2-ylmethyl)amino]methyl}-N-(2-oxo-2,3-dihydro-1H-indol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.06851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18434429
• LogD (pH = 7.4): 1.5879502
• Log P: 2.5239208
• Molar Refractivity: 111.9158 cm^3
• Polarizability: 41.457825 Å^3
• Polar Surface Area: 70.67 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: 1.73
• LOG S: -3.44
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6