4-(1,3-benzothiazol-2-yl)-2-({[2-(1H-indol-3-yl)ethyl]amino}methyl)phenol

• ChemBase ID: 489376
• Molecular Formular: C24H21N3OS
• Molecular Mass: 399.50804
• Monoisotopic Mass: 399.14053331
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(cc1)O)CNCCc1c[nH]c2c1cccc2
• Canonical SMILES: Oc1ccc(cc1CNCCc1c[nH]c2c1cccc2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H21N3OS/c28-22-10-9-16(24-27-21-7-3-4-8-23(21)29-24)13-18(22)14-25-12-11-17-15-26-20-6-2-1-5-19(17)20/h1-10,13,15,25-26,28H,11-12,14H2
• InChIKey: MZHZYJIAMFIQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)-2-({[2-(1H-indol-3-yl)ethyl]amino}methyl)phenol
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)-2-({[2-(1H-indol-3-yl)ethyl]amino}methyl)phenol
• Synonyms: 4-(1,3-benzothiazol-2-yl)-2-({[2-(1H-indol-3-yl)ethyl]amino}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.38306
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.705643
• LogD (pH = 7.4): 4.113672
• Log P: 4.3891306
• Molar Refractivity: 127.9133 cm^3
• Polarizability: 48.395107 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 5.17
• LOG S: -5.7
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6