2-(2H-1,3-benzodioxol-5-yl)-5-(1H-pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 619807
• Molecular Formular: C20H19N3O2S
• Molecular Mass: 365.44876
• Monoisotopic Mass: 365.11979786
• SMILES: N1(c2c(SC(c3cc4c(OCO4)cc3)CC1)cccc2)Cc1n[nH]cc1
• Canonical SMILES: [nH]1ccc(n1)CN1CCC(Sc2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O2S/c1-2-4-20-16(3-1)23(12-15-7-9-21-22-15)10-8-19(26-20)14-5-6-17-18(11-14)25-13-24-17/h1-7,9,11,19H,8,10,12-13H2,(H,21,22)
• InChIKey: BXJKQNDQMCNMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-5-(1H-pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-5-(1H-pyrazol-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-5-(1H-pyrazol-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9079237
• LogD (pH = 7.4): 3.9079874
• Log P: 3.9079883
• Molar Refractivity: 104.0678 cm^3
• Polarizability: 39.604088 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.05
• LOG S: -4.94
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3