N-(1,3-benzothiazol-2-yl)-3-{[(1-carbamoylethyl)(methyl)amino]methyl}benzamide

• ChemBase ID: 622573
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(nc2c(s1)cccc2)NC(=O)c1cc(CN(C(C(=O)N)C)C)ccc1
• Canonical SMILES: NC(=O)C(N(Cc1cccc(c1)C(=O)Nc1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C19H20N4O2S/c1-12(17(20)24)23(2)11-13-6-5-7-14(10-13)18(25)22-19-21-15-8-3-4-9-16(15)26-19/h3-10,12H,11H2,1-2H3,(H2,20,24)(H,21,22,25)
• InChIKey: DCYOAEPGXQNNCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-3-{[(1-carbamoylethyl)(methyl)amino]methyl}benzamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-3-{[(1-carbamoylethyl)(methyl)amino]methyl}benzamide
• Synonyms: 3-{[(2-amino-1-methyl-2-oxoethyl)(methyl)amino]methyl}-N-1,3-benzothiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.069989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6784596
• LogD (pH = 7.4): 2.9567444
• Log P: 3.0708082
• Molar Refractivity: 103.0789 cm^3
• Polarizability: 40.178047 Å^3
• Polar Surface Area: 88.32 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: 2.58
• LOG S: -4.09
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6