3-[3-({[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 339897
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1(cc(c2c1cccc2)CNCc1nc2c([nH]1)cc(cc2)OC)CCC(=O)N
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNCc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C21H23N5O2/c1-28-15-6-7-17-18(10-15)25-21(24-17)12-23-11-14-13-26(9-8-20(22)27)19-5-3-2-4-16(14)19/h2-7,10,13,23H,8-9,11-12H2,1H3,(H2,22,27)(H,24,25)
• InChIKey: CHLUUEQMICZERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[(6-methoxy-1H-benzimidazol-2-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6122621
• LogD (pH = 7.4): 1.1026059
• Log P: 1.6883126
• Molar Refractivity: 107.2087 cm^3
• Polarizability: 43.92903 Å^3
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.425869

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.75
• LOG S: -4.56
• Polar Surface Area: 97.96 Å^2
• Rotatable Bonds: 8