2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase ID: 384922
• Molecular Formular: C18H23N7O3
• Molecular Mass: 385.42032
• Monoisotopic Mass: 385.18623763
• SMILES: n1nc([nH]n1)CNC(=O)CC1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C18H23N7O3/c1-28-15-7-3-2-5-13(15)6-4-9-25-10-8-19-18(27)14(25)11-17(26)20-12-16-21-23-24-22-16/h2-7,14H,8-12H2,1H3,(H,19,27)(H,20,26)(H,21,22,23,24)/b6-4+
• InChIKey: GIVGGKNWTUJYBB-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC Traditional name: 2-{1-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-oxopiperazin-2-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• Synonyms: 2-{1-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-3-oxo-2-piperazinyl}-N-(1H-tetrazol-5-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0026884
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.8195336
• LogD (pH = 7.4): -2.1166184
• Log P: -1.7232972
• Molar Refractivity: 105.6654 cm^3
• Polarizability: 39.026653 Å^3
• Polar Surface Area: 125.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -1.01
• LOG S: -2.46
• Polar Surface Area: 125.13 Å^2
• Rotatable Bonds: 8