7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 443689
• Molecular Formular: C26H28ClN3O3S
• Molecular Mass: 498.03682
• Monoisotopic Mass: 497.15399045
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(cc(c2)c2cc(Cl)ccc2)OCC2CN(CCC2)C)OCC1
• Canonical SMILES: CN1CCCC(C1)COc1cc(cc2c1OCCN(C2)C(=O)c1scnc1)c1cccc(c1)Cl
• InChI: InChI=1S/C26H28ClN3O3S/c1-29-7-3-4-18(14-29)16-33-23-12-20(19-5-2-6-22(27)11-19)10-21-15-30(8-9-32-25(21)23)26(31)24-13-28-17-34-24/h2,5-6,10-13,17-18H,3-4,7-9,14-16H2,1H3
• InChIKey: ZCDGPHHBYIRKGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-(1,3-thiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-(3-chlorophenyl)-9-[(1-methylpiperidin-3-yl)methoxy]-4-(1,3-thiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-(3-chlorophenyl)-9-[(1-methyl-3-piperidinyl)methoxy]-4-(1,3-thiazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.95805955
• LogD (pH = 7.4): 2.6125362
• Log P: 4.08031
• Molar Refractivity: 135.6036 cm^3
• Polarizability: 53.18869 Å^3
• Polar Surface Area: 54.9 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: 4.92
• LOG S: -5.22
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5