N-cyclopropyl-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]piperazine-2-carboxamide

• ChemBase ID: 783683
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)Cc1c2c(oc1)c(c(cc2C)C)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)Cc1coc2c1c(C)cc(c2C)C)NC1CC1
• InChI: InChI=1S/C21H27N3O3/c1-12-8-13(2)19-15(11-27-20(19)14(12)3)9-18(25)24-7-6-22-10-17(24)21(26)23-16-4-5-16/h8,11,16-17,22H,4-7,9-10H2,1-3H3,(H,23,26)
• InChIKey: ZTBLONSJHWAXLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41429394
• LogD (pH = 7.4): 1.8204297
• Log P: 1.9871004
• Molar Refractivity: 103.4613 cm^3
• Polarizability: 40.89214 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -4.03
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 4