2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase ID: 328015
• Molecular Formular: C24H27N3O2S2
• Molecular Mass: 453.62008
• Monoisotopic Mass: 453.15446912
• SMILES: n1c2c(sc1CNC(=O)CN1Cc3c(OC(c4cscc4)C1)ccc(c3)C)CCCC2
• Canonical SMILES: O=C(CN1CC(Oc2c(C1)cc(C)cc2)c1cscc1)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C24H27N3O2S2/c1-16-6-7-20-18(10-16)12-27(13-21(29-20)17-8-9-30-15-17)14-23(28)25-11-24-26-19-4-2-3-5-22(19)31-24/h6-10,15,21H,2-5,11-14H2,1H3,(H,25,28)
• InChIKey: CVROIUKBZSTYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-methyl-2-(thiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-[7-methyl-2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide
• Synonyms: 2-[7-methyl-2-(3-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.107337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.693163
• LogD (pH = 7.4): 4.4466248
• Log P: 4.4733086
• Molar Refractivity: 124.4727 cm^3
• Polarizability: 47.91323 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.86
• LOG S: -6.22
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5