4-(6-cyclopropylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 817599
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(c2cc(C3CC3)ncn2)C1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C21H21N3O2S/c1-13-2-5-19(27-13)15-8-16-11-24(6-7-26-21(16)18(25)9-15)20-10-17(14-3-4-14)22-12-23-20/h2,5,8-10,12,14,25H,3-4,6-7,11H2,1H3
• InChIKey: YDGUIZDWRXJDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-cyclopropylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(6-cyclopropylpyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(6-cyclopropylpyrimidin-4-yl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.52129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.534372
• LogD (pH = 7.4): 4.816858
• Log P: 4.825349
• Molar Refractivity: 107.6252 cm^3
• Polarizability: 41.4152 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -5.02
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 3