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

• ChemBase ID: 506075
• Molecular Formular: C18H19ClN2O3S
• Molecular Mass: 378.87306
• Monoisotopic Mass: 378.08049116
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)[C@@H](NC(=O)C)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1)C
• InChI: InChI=1S/C18H19ClN2O3S/c1-10(21-11(2)22)18(23)20-8-15-6-14-5-13(12-3-4-25-9-12)7-16(19)17(14)24-15/h3-5,7,9-10,15H,6,8H2,1-2H3,(H,20,23)(H,21,22)/t10-,15?/m0/s1
• InChIKey: YBWQCNJWKANFPN-MYHCZTBNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4322858
• LogD (pH = 7.4): 2.4322758
• Log P: 2.432286
• Molar Refractivity: 97.2388 cm^3
• Polarizability: 38.922295 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -4.74
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5