7-[(4-aminoazepan-1-yl)sulfonyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase ID: 518821
• Molecular Formular: C15H21N3O3S2
• Molecular Mass: 355.47554
• Monoisotopic Mass: 355.10243355
• SMILES: S(=O)(=O)(N1CCC(N)CCC1)c1cc2NC(=O)CCSc2cc1
• Canonical SMILES: NC1CCCN(CC1)S(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
• InChI: InChI=1S/C15H21N3O3S2/c16-11-2-1-7-18(8-5-11)23(20,21)12-3-4-14-13(10-12)17-15(19)6-9-22-14/h3-4,10-11H,1-2,5-9,16H2,(H,17,19)
• InChIKey: GPVYPIWPNZUJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-aminoazepan-1-yl)sulfonyl]-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC Traditional name: 7-(4-aminoazepan-1-ylsulfonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
• Synonyms: 7-[(4-amino-1-azepanyl)sulfonyl]-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.752603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5633547
• LogD (pH = 7.4): -2.0193114
• Log P: 0.4556605
• Molar Refractivity: 93.8471 cm^3
• Polarizability: 36.520863 Å^3
• Polar Surface Area: 92.5 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: 0.53
• LOG S: -2.24
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 1