6,7-dimethyl-4-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)-2H-chromen-2-one

• ChemBase ID: 668624
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: n1c(sc2c1CCCC2)C(NCc1c2c(oc(=O)c1)cc(c(c2)C)C)C
• Canonical SMILES: O=c1cc(CNC(c2nc3c(s2)CCCC3)C)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C21H24N2O2S/c1-12-8-16-15(10-20(24)25-18(16)9-13(12)2)11-22-14(3)21-23-17-6-4-5-7-19(17)26-21/h8-10,14,22H,4-7,11H2,1-3H3
• InChIKey: SAVADIGHUSGQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-4-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)-2H-chromen-2-one
• IUPAC Traditional name: 6,7-dimethyl-4-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)chromen-2-one
• Synonyms: 6,7-dimethyl-4-({[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}methyl)-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2533805
• LogD (pH = 7.4): 4.5254645
• Log P: 4.6383305
• Molar Refractivity: 104.7582 cm^3
• Polarizability: 40.116375 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -3.54
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4