methyl 6-(2-{[2-(2-methyl-1H-indol-3-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase ID: 744154
• Molecular Formular: C27H25N3O4
• Molecular Mass: 455.5051
• Monoisotopic Mass: 455.1845063
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NCC1Oc2c(c3ncc(C(=O)OC)cc3)cccc2C1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C27H25N3O4/c1-16-22(20-7-3-4-9-24(20)30-16)13-25(31)29-15-19-12-17-6-5-8-21(26(17)34-19)23-11-10-18(14-28-23)27(32)33-2/h3-11,14,19,30H,12-13,15H2,1-2H3,(H,29,31)
• InChIKey: JATZCJUGKSIMCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-{[2-(2-methyl-1H-indol-3-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-{[2-(2-methyl-1H-indol-3-yl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• Synonyms: methyl 6-[2-({[(2-methyl-1H-indol-3-yl)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.328932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8885202
• LogD (pH = 7.4): 3.888635
• Log P: 3.8886364
• Molar Refractivity: 128.4853 cm^3
• Polarizability: 51.741367 Å^3
• Polar Surface Area: 93.31 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: 4.16
• LOG S: -6.97
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 6