3-[3-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 456255
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: n1(cc(c2c1cccc2)CNCc1cc2c(OC(C2)C)cc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C22H25N3O2/c1-15-10-17-11-16(6-7-21(17)27-15)12-24-13-18-14-25(9-8-22(23)26)20-5-3-2-4-19(18)20/h2-7,11,14-15,24H,8-10,12-13H2,1H3,(H2,23,26)
• InChIKey: WUTXSFCIDUKFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.611698
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3275972
• LogD (pH = 7.4): 0.9915644
• Log P: 2.7853515
• Molar Refractivity: 106.6996 cm^3
• Polarizability: 42.48448 Å^3
• Polar Surface Area: 69.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.6
• LOG S: -4.07
• Polar Surface Area: 69.28 Å^2
• Rotatable Bonds: 7