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

• ChemBase ID: 458420
• Molecular Formular: C17H20N4O3S
• Molecular Mass: 360.4307
• Monoisotopic Mass: 360.12561152
• SMILES: n1c(csc1C)CNC(=O)Nc1cc(C(=O)NC2CC2)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1csc(n1)C)C(=O)NC1CC1
• InChI: InChI=1S/C17H20N4O3S/c1-10-19-13(9-25-10)8-18-17(23)21-14-7-11(3-6-15(14)24-2)16(22)20-12-4-5-12/h3,6-7,9,12H,4-5,8H2,1-2H3,(H,20,22)(H2,18,21,23)
• InChIKey: UMKXCUAPXLCHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.789681
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0701063
• LogD (pH = 7.4): 1.0710695
• Log P: 1.0710989
• Molar Refractivity: 95.8834 cm^3
• Polarizability: 35.696514 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.28
• LOG S: -2.92
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 6