N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase ID: 818622
• Molecular Formular: C16H21ClN4O4
• Molecular Mass: 368.81534
• Monoisotopic Mass: 368.12513285
• SMILES: C(=O)(N1C(C(=O)NCC1)CC(=O)NC)Nc1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1C(=O)Nc1cc(C)c(cc1OC)Cl
• InChI: InChI=1S/C16H21ClN4O4/c1-9-6-11(13(25-3)7-10(9)17)20-16(24)21-5-4-19-15(23)12(21)8-14(22)18-2/h6-7,12H,4-5,8H2,1-3H3,(H,18,22)(H,19,23)(H,20,24)
• InChIKey: GZGXHXRPSVWJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(methylcarbamoyl)methyl]-3-oxopiperazine-1-carboxamide
• Synonyms: N-(4-chloro-2-methoxy-5-methylphenyl)-2-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.783311
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.35143495
• LogD (pH = 7.4): 0.35141817
• Log P: 0.35143518
• Molar Refractivity: 93.783 cm^3
• Polarizability: 35.373207 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.24
• LOG S: -2.99
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4