4-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase ID: 515078
• Molecular Formular: C20H30N2O3S
• Molecular Mass: 378.5288
• Monoisotopic Mass: 378.19771383
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C20H30N2O3S/c23-19(18-12-16-6-2-1-3-7-17(16)26-18)22-10-11-25-15-20(24,14-22)13-21-8-4-5-9-21/h12,24H,1-11,13-15H2
• InChIKey: PSHWBQMYVDFLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC Traditional name: 4-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• Synonyms: 6-(pyrrolidin-1-ylmethyl)-4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.26385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49811336
• LogD (pH = 7.4): 1.0858078
• Log P: 2.712757
• Molar Refractivity: 104.3277 cm^3
• Polarizability: 39.966812 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -3.75
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3