3-[3-({[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 544992
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNCc1cn(c2c1cccc2)CCC(=O)N)C
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C22H25N5O2/c1-25-19-8-7-15(11-20(19)26(2)22(25)29)12-24-13-16-14-27(10-9-21(23)28)18-6-4-3-5-17(16)18/h3-8,11,14,24H,9-10,12-13H2,1-2H3,(H2,23,28)
• InChIKey: XVTPYKCTRMVXGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.581783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3174661
• LogD (pH = 7.4): 0.10631976
• Log P: 1.7487216
• Molar Refractivity: 112.6766 cm^3
• Polarizability: 44.177696 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.34
• LOG S: -3.2
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 7