(2S)-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamidopropanamide

• ChemBase ID: 856482
• Molecular Formular: C22H25ClN2O5
• Molecular Mass: 432.8973
• Monoisotopic Mass: 432.14519959
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)[C@@H](NC(=O)C)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)[C@@H](NC(=O)C)C)OC
• InChI: InChI=1S/C22H25ClN2O5/c1-12(25-13(2)26)22(27)24-11-17-8-15-7-14(9-19(23)21(15)30-17)18-10-16(28-3)5-6-20(18)29-4/h5-7,9-10,12,17H,8,11H2,1-4H3,(H,24,27)(H,25,26)/t12-,17?/m0/s1
• InChIKey: SLTYYOOKVYXRNA-WHUIICBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamidopropanamide
• IUPAC Traditional name: (2S)-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamidopropanamide
• Synonyms: N~2~-acetyl-N~1~-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.963461
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3365014
• LogD (pH = 7.4): 2.3364909
• Log P: 2.3365014
• Molar Refractivity: 113.0594 cm^3
• Polarizability: 45.302536 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.11
• LOG S: -4.62
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 5