4-methyl-3-[({[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]benzamide

• ChemBase ID: 313897
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: c1(nc(cs1)CNC(=O)Nc1cc(C(=O)N)ccc1C)N1CCOCC1
• Canonical SMILES: O=C(Nc1cc(ccc1C)C(=O)N)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C17H21N5O3S/c1-11-2-3-12(15(18)23)8-14(11)21-16(24)19-9-13-10-26-17(20-13)22-4-6-25-7-5-22/h2-3,8,10H,4-7,9H2,1H3,(H2,18,23)(H2,19,21,24)
• InChIKey: GJTLDYPVFQRMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[({[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]benzamide
• IUPAC Traditional name: 4-methyl-3-[({[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)amino]benzamide
• Synonyms: 4-methyl-3-[({[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31979
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5033225
• LogD (pH = 7.4): 1.5036746
• Log P: 1.5036796
• Molar Refractivity: 100.8892 cm^3
• Polarizability: 36.870014 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.24
• LOG S: -3.04
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5