7-[ethoxy(phenyl)methyl]-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 440865
• Molecular Formular: C22H23N3O3S
• Molecular Mass: 409.50132
• Monoisotopic Mass: 409.14601261
• SMILES: c1(C(=O)N2Cc3cc(C(c4ccccc4)OCC)ccc3OCC2)c(nns1)C
• Canonical SMILES: CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)c1snnc1C
• InChI: InChI=1S/C22H23N3O3S/c1-3-27-20(16-7-5-4-6-8-16)17-9-10-19-18(13-17)14-25(11-12-28-19)22(26)21-15(2)23-24-29-21/h4-10,13,20H,3,11-12,14H2,1-2H3
• InChIKey: HBRSAEQUJXACRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[ethoxy(phenyl)methyl]-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[ethoxy(phenyl)methyl]-4-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[ethoxy(phenyl)methyl]-4-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.535887
• LogD (pH = 7.4): 3.5358872
• Log P: 3.5358872
• Molar Refractivity: 113.3087 cm^3
• Polarizability: 42.74563 Å^3
• Polar Surface Area: 64.55 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: 2.91
• LOG S: -4.14
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3