2-amino-4-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 719112
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: n1c(sc2c1c(cc(C(=O)NCCC1OCCN(C1)C)c2)C)N
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C16H22N4O2S/c1-10-7-11(8-13-14(10)19-16(17)23-13)15(21)18-4-3-12-9-20(2)5-6-22-12/h7-8,12H,3-6,9H2,1-2H3,(H2,17,19)(H,18,21)
• InChIKey: SCVBUNVJEYWKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-4-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-4-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2498299
• LogD (pH = 7.4): 1.2667603
• Log P: 1.4764044
• Molar Refractivity: 91.9479 cm^3
• Polarizability: 35.73336 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.38
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4