9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 371632
• Molecular Formular: C27H33N3O2S
• Molecular Mass: 463.63482
• Monoisotopic Mass: 463.22934831
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OCC1CN(CCC1)C)OCCN(C2)Cc1ncccc1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)Cc1ccccn1)c1ccc(s1)C
• InChI: InChI=1S/C27H33N3O2S/c1-20-8-9-26(33-20)22-14-23-17-30(18-24-7-3-4-10-28-24)12-13-31-27(23)25(15-22)32-19-21-6-5-11-29(2)16-21/h3-4,7-10,14-15,21H,5-6,11-13,16-19H2,1-2H3
• InChIKey: MPENQEKTJNAPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-4-(2-pyridinylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8673097
• LogD (pH = 7.4): 3.146968
• Log P: 4.6152453
• Molar Refractivity: 134.7443 cm^3
• Polarizability: 53.60781 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.9
• LOG S: -5.23
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 6