2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase ID: 421550
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(c2c(oc1)cc(cc2C)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C21H24N2O4/c1-12-4-13(2)21-16(10-26-19(21)5-12)8-20(24)22-18-11-25-9-15(18)7-17-6-14(3)23-27-17/h4-6,10,15,18H,7-9,11H2,1-3H3,(H,22,24)/t15-,18+/m1/s1
• InChIKey: IYVUZTJOESDORX-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC Traditional name: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• Synonyms: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.864142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4326203
• LogD (pH = 7.4): 2.4326255
• Log P: 2.4326255
• Molar Refractivity: 101.7955 cm^3
• Polarizability: 39.629658 Å^3
• Polar Surface Area: 77.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -3.7
• Polar Surface Area: 77.5 Å^2
• Rotatable Bonds: 5