7-(5-methylthiophen-2-yl)-4-[1-(propan-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 537424
• Molecular Formular: C22H30N2O2S
• Molecular Mass: 386.5508
• Monoisotopic Mass: 386.20279921
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C22H30N2O2S/c1-15(2)23-8-6-19(7-9-23)24-10-11-26-22-18(14-24)12-17(13-20(22)25)21-5-4-16(3)27-21/h4-5,12-13,15,19,25H,6-11,14H2,1-3H3
• InChIKey: PQZUBCNNHWRAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-methylthiophen-2-yl)-4-[1-(propan-2-yl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(1-isopropylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(1-isopropylpiperidin-4-yl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.246044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.088878065
• LogD (pH = 7.4): 1.9685395
• Log P: 3.430672
• Molar Refractivity: 112.7767 cm^3
• Polarizability: 44.835075 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.16
• LOG S: -4.56
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3