N-(carbamoylmethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 351300
• Molecular Formular: C18H24N4O4
• Molecular Mass: 360.40756
• Monoisotopic Mass: 360.17975527
• SMILES: C1(C(=O)NCCN1C/C=C/c1c(OC)cccc1)CC(=O)NCC(=O)N
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCC(=O)N
• InChI: InChI=1S/C18H24N4O4/c1-26-15-7-3-2-5-13(15)6-4-9-22-10-8-20-18(25)14(22)11-17(24)21-12-16(19)23/h2-7,14H,8-12H2,1H3,(H2,19,23)(H,20,25)(H,21,24)/b6-4+
• InChIKey: QGMFAYNFOODRBL-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamoylmethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(carbamoylmethyl)-2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N~2~-({1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}acetyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.668914
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3711582
• LogD (pH = 7.4): -0.9059636
• Log P: -0.8951947
• Molar Refractivity: 97.372 cm^3
• Polarizability: 37.39275 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.84
• LOG S: -2.42
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 8