4-(1-ethylpiperidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 643089
• Molecular Formular: C21H28N2O2S
• Molecular Mass: 372.52422
• Monoisotopic Mass: 372.18714915
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C21H28N2O2S/c1-3-22-8-6-18(7-9-22)23-10-11-25-21-17(14-23)12-16(13-19(21)24)20-5-4-15(2)26-20/h4-5,12-13,18,24H,3,6-11,14H2,1-2H3
• InChIKey: CHIWUALQEBJJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.752842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29420412
• LogD (pH = 7.4): 1.7924951
• Log P: 3.1286168
• Molar Refractivity: 108.3579 cm^3
• Polarizability: 42.990223 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: 3.81
• LOG S: -4.16
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3