2-(2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 347195
• Molecular Formular: C25H29N3O2S
• Molecular Mass: 435.58166
• Monoisotopic Mass: 435.19804818
• SMILES: c1(c(n(nc1C)CC)C)CN1c2c(SC(c3cc4c(OCO4)cc3)CC1)cc(cc2)C
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(Sc2c1ccc(c2)C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H29N3O2S/c1-5-28-18(4)20(17(3)26-28)14-27-11-10-24(31-25-12-16(2)6-8-21(25)27)19-7-9-22-23(13-19)30-15-29-22/h6-9,12-13,24H,5,10-11,14-15H2,1-4H3
• InChIKey: QYXQQCOWFQOTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-8-methyl-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-8-methyl-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.148874
• LogD (pH = 7.4): 5.151322
• Log P: 5.1513534
• Molar Refractivity: 139.337 cm^3
• Polarizability: 48.4949 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.53
• LOG S: -7.08
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 3