3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}propanamide

• ChemBase ID: 539754
• Molecular Formular: C26H29N3O4S
• Molecular Mass: 479.59116
• Monoisotopic Mass: 479.18787742
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCC2Oc3c(c4c(cc(cc4)c4cnccc4)cc3)C2)C)CC1
• Canonical SMILES: O=C(CCN(C1CCS(=O)(=O)C1)C)NCC1Oc2c(C1)c1ccc(cc1cc2)c1cccnc1
• InChI: InChI=1S/C26H29N3O4S/c1-29(21-9-12-34(31,32)17-21)11-8-26(30)28-16-22-14-24-23-6-4-18(20-3-2-10-27-15-20)13-19(23)5-7-25(24)33-22/h2-7,10,13,15,21-22H,8-9,11-12,14,16-17H2,1H3,(H,28,30)
• InChIKey: BMGDJXZWKXMCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]-N-{[7-(pyridin-3-yl)-1H,2H-naphtho[2,1-b]furan-2-yl]methyl}propanamide
• Synonyms: N~3~-(1,1-dioxidotetrahydro-3-thienyl)-N~3~-methyl-N~1~-{[7-(3-pyridinyl)-1,2-dihydronaphtho[2,1-b]furan-2-yl]methyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3515215
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.37047318
• LogD (pH = 7.4): 1.0975417
• Log P: 1.2647175
• Molar Refractivity: 131.0035 cm^3
• Polarizability: 54.269573 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.35
• LOG S: -4.04
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 7