1-[9-methoxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 756230
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)OC)OCCN(C(=O)CCn2nc(cc2)C)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)CCn1ccc(n1)C)c1ccc(s1)C
• InChI: InChI=1S/C22H25N3O3S/c1-15-6-8-25(23-15)9-7-21(26)24-10-11-28-22-18(14-24)12-17(13-19(22)27-3)20-5-4-16(2)29-20/h4-6,8,12-13H,7,9-11,14H2,1-3H3
• InChIKey: FMIJVUDTLKVUTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1946466
• LogD (pH = 7.4): 3.1957078
• Log P: 3.1957214
• Molar Refractivity: 124.6049 cm^3
• Polarizability: 44.570156 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.14
• LOG S: -5.47
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4