6-(pyrrolidin-1-ylmethyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-oxazepan-6-ol

• ChemBase ID: 479428
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H24N2O5S/c20-16(15-14-13(9-25-15)23-7-8-24-14)19-5-6-22-12-17(21,11-19)10-18-3-1-2-4-18/h9,21H,1-8,10-12H2
• InChIKey: TWLFCCNYZMBGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-ylmethyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-(pyrrolidin-1-ylmethyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-oxazepan-6-ol
• Synonyms: 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.263814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9976437
• LogD (pH = 7.4): -1.3981634
• Log P: 0.19662745
• Molar Refractivity: 93.2638 cm^3
• Polarizability: 36.047523 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -2.93
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 3