2-methyl-N-[(1s,4s)-4-aminocyclohexyl]-1-benzofuran-7-carboxamide

• ChemBase ID: 838660
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1(c2oc(cc2ccc1)C)C(=O)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)c1cccc2c1oc(c2)C
• InChI: InChI=1S/C16H20N2O2/c1-10-9-11-3-2-4-14(15(11)20-10)16(19)18-13-7-5-12(17)6-8-13/h2-4,9,12-13H,5-8,17H2,1H3,(H,18,19)/t12-,13+
• InChIKey: NEZSBCPGPGHQFV-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(1s,4s)-4-aminocyclohexyl]-1-benzofuran-7-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(1s,4s)-4-aminocyclohexyl]-1-benzofuran-7-carboxamide
• Synonyms: N-(cis-4-aminocyclohexyl)-2-methyl-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.18
• LOG S: -3.05
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3

JChem

• LogD (pH = 5.5): -1.3108737
• LogD (pH = 7.4): -0.8576047
• Log P: 1.7119172
• Molar Refractivity: 78.3651 cm^3
• Polarizability: 31.158278 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.487694
• H Acceptors: 2
• H Donor: 2