7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 701411
• Molecular Formular: C27H28N4O4S
• Molecular Mass: 504.60062
• Monoisotopic Mass: 504.1831264
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1Cc2c(c(cc(c3sc(cc3)C)c2)OCC2OCCCC2)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)OCC1CCCCO1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C27H28N4O4S/c1-18-6-7-24(36-18)19-13-20-16-30(27(32)22-15-29-31-9-4-8-28-26(22)31)10-12-34-25(20)23(14-19)35-17-21-5-2-3-11-33-21/h4,6-9,13-15,21H,2-3,5,10-12,16-17H2,1H3
• InChIKey: YJHOGFVQTXNGQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(5-methyl-2-thienyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-9-(tetrahydro-2H-pyran-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.121959
• LogD (pH = 7.4): 4.1219625
• Log P: 4.1219625
• Molar Refractivity: 148.1535 cm^3
• Polarizability: 53.351463 Å^3
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.92
• LOG S: -6.76
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 5