2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-(furan-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 515978
• Molecular Formular: C21H18ClNO3S
• Molecular Mass: 399.89052
• Monoisotopic Mass: 399.06959212
• SMILES: N1(c2c(SC(c3c(cc4c(c3)OCO4)Cl)CC1)cccc2)Cc1cocc1
• Canonical SMILES: Clc1cc2OCOc2cc1C1CCN(c2c(S1)cccc2)Cc1cocc1
• InChI: InChI=1S/C21H18ClNO3S/c22-16-10-19-18(25-13-26-19)9-15(16)20-5-7-23(11-14-6-8-24-12-14)17-3-1-2-4-21(17)27-20/h1-4,6,8-10,12,20H,5,7,11,13H2
• InChIKey: YGCSIBIILLCXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-(furan-3-ylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-(furan-3-ylmethyl)-3,4-dihydro-2H-1,5-benzothiazepine
• Synonyms: 2-(6-chloro-1,3-benzodioxol-5-yl)-5-(3-furylmethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2665653
• LogD (pH = 7.4): 5.266622
• Log P: 5.2666225
• Molar Refractivity: 108.2208 cm^3
• Polarizability: 41.53575 Å^3
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.9
• LOG S: -5.2
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 3