3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-4H-chromen-4-one

• ChemBase ID: 790669
• Molecular Formular: C20H21NO3S
• Molecular Mass: 355.45064
• Monoisotopic Mass: 355.12421454
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=c1c(coc2c1cccc2)CN(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C20H21NO3S/c22-20-16(13-24-19-6-2-1-5-18(19)20)11-21(10-15-7-9-25-14-15)12-17-4-3-8-23-17/h1-2,5-7,9,13-14,17H,3-4,8,10-12H2
• InChIKey: VVHVWZDWQVXZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-4H-chromen-4-one
• IUPAC Traditional name: 3-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}chromen-4-one
• Synonyms: 3-{[(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amino]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1090858
• LogD (pH = 7.4): 3.3215508
• Log P: 3.4165106
• Molar Refractivity: 99.1198 cm^3
• Polarizability: 38.231697 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -3.57
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 6