2-(2-methoxyphenyl)-5-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

• ChemBase ID: 711346
• Molecular Formular: C27H25N3O3S
• Molecular Mass: 471.5707
• Monoisotopic Mass: 471.16166268
• SMILES: N1(C(=O)CC(Sc2c1cccc2)c1c(OC)cccc1)Cc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1C(=O)CC(Sc2c1cccc2)c1ccccc1OC
• InChI: InChI=1S/C27H25N3O3S/c1-32-20-13-11-18(12-14-20)27-19(16-28-29-27)17-30-22-8-4-6-10-24(22)34-25(15-26(30)31)21-7-3-5-9-23(21)33-2/h3-14,16,25H,15,17H2,1-2H3,(H,28,29)
• InChIKey: XRNWUGILVKTGNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-5-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
• IUPAC Traditional name: 2-(2-methoxyphenyl)-5-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3-dihydro-1,5-benzothiazepin-4-one
• Synonyms: 2-(2-methoxyphenyl)-5-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3-dihydro-1,5-benzothiazepin-4(5H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.518859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.964526
• LogD (pH = 7.4): 4.964654
• Log P: 4.964656
• Molar Refractivity: 135.3079 cm^3
• Polarizability: 53.19631 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.87
• LOG S: -5.64
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4