7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase ID: 849086
• Molecular Formular: C15H16N4O3S2
• Molecular Mass: 364.44254
• Monoisotopic Mass: 364.06638239
• SMILES: S(=O)(=O)(N1Cc2c([nH]cn2)CC1)c1cc2NC(=O)CCSc2cc1
• Canonical SMILES: O=C1CCSc2c(N1)cc(cc2)S(=O)(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H16N4O3S2/c20-15-4-6-23-14-2-1-10(7-12(14)18-15)24(21,22)19-5-3-11-13(8-19)17-9-16-11/h1-2,7,9H,3-6,8H2,(H,16,17)(H,18,20)
• InChIKey: PEFUJPLSOJWLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC Traditional name: 7-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-3,5-dihydro-2H-1,5-benzothiazepin-4-one
• Synonyms: 7-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylsulfonyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.262021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3751336
• LogD (pH = 7.4): 0.12981306
• Log P: 0.14578317
• Molar Refractivity: 94.1634 cm^3
• Polarizability: 35.912457 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.03
• LOG S: -3.14
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 1