5-methoxy-2-({9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenol

• ChemBase ID: 452419
• Molecular Formular: C29H36N2O4S
• Molecular Mass: 508.67214
• Monoisotopic Mass: 508.23957864
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OCC1CN(CCC1)C)OCCN(C2)Cc1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCOc2c(C1)cc(cc2OCC1CCCN(C1)C)c1ccc(s1)C
• InChI: InChI=1S/C29H36N2O4S/c1-20-6-9-28(36-20)23-13-24-18-31(17-22-7-8-25(33-3)15-26(22)32)11-12-34-29(24)27(14-23)35-19-21-5-4-10-30(2)16-21/h6-9,13-15,21,32H,4-5,10-12,16-19H2,1-3H3
• InChIKey: XCSUHYQKWKAWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-({9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}methyl)phenol
• IUPAC Traditional name: 5-methoxy-2-({9-[(1-methylpiperidin-3-yl)methoxy]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}methyl)phenol
• Synonyms: 5-methoxy-2-{[9-[(1-methyl-3-piperidinyl)methoxy]-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.518475
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.13776416
• LogD (pH = 7.4): 3.4327517
• Log P: 4.5811543
• Molar Refractivity: 145.8675 cm^3
• Polarizability: 57.60985 Å^3
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.64
• LOG S: -5.61
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 6