N-[2-methoxy-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 826568
• Molecular Formular: C18H29N5O3
• Molecular Mass: 363.45456
• Monoisotopic Mass: 363.22703981
• SMILES: c1(NC(=O)C)cc(NC(=O)NCCCN2CCN(CC2)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)NCCCN1CCN(CC1)C
• InChI: InChI=1S/C18H29N5O3/c1-14(24)20-16-13-15(5-6-17(16)26-3)21-18(25)19-7-4-8-23-11-9-22(2)10-12-23/h5-6,13H,4,7-12H2,1-3H3,(H,20,24)(H2,19,21,25)
• InChIKey: ZXVSGOBZIZOHMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: N-[2-methoxy-5-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: N-{2-methoxy-5-[({[3-(4-methylpiperazin-1-yl)propyl]amino}carbonyl)amino]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4181185
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7596183
• LogD (pH = 7.4): -1.0052997
• Log P: 0.106849656
• Molar Refractivity: 104.7552 cm^3
• Polarizability: 38.96956 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.15
• LOG S: -3.03
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 7