3-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propanamide

• ChemBase ID: 510949
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CCC(=O)N
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)CCC(=O)N)c1ccc(s1)C
• InChI: InChI=1S/C18H22N2O3S/c1-12-3-4-16(24-12)13-9-14-11-20(6-5-17(19)21)7-8-23-18(14)15(10-13)22-2/h3-4,9-10H,5-8,11H2,1-2H3,(H2,19,21)
• InChIKey: PFRXHVHOFCLVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.96052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3286001
• LogD (pH = 7.4): 1.9996369
• Log P: 2.4060628
• Molar Refractivity: 95.2467 cm^3
• Polarizability: 37.931507 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.22
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 5