7-(1-benzothiophen-3-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 581041
• Molecular Formular: C20H19N5O2S
• Molecular Mass: 393.46216
• Monoisotopic Mass: 393.12594587
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCc2nnn[nH]2)csc2c1cccc2
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCc1nnn[nH]1)c1csc2c1cccc2
• InChI: InChI=1S/C20H19N5O2S/c26-17-10-13(16-12-28-18-4-2-1-3-15(16)18)9-14-11-25(7-8-27-20(14)17)6-5-19-21-23-24-22-19/h1-4,9-10,12,26H,5-8,11H2,(H,21,22,23,24)
• InChIKey: TYIGYBRVSCXIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-benzothiophen-3-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(1-benzothiophen-3-yl)-4-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(1-benzothien-3-yl)-4-[2-(1H-tetrazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6512337
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1088904
• LogD (pH = 7.4): 1.2929637
• Log P: 1.1524059
• Molar Refractivity: 110.4517 cm^3
• Polarizability: 43.298725 Å^3
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.8
• LOG S: -4.31
• Polar Surface Area: 87.16 Å^2
• Rotatable Bonds: 4