9-(2,3-dihydro-1H-inden-1-yloxy)-4-(1,3-thiazole-5-carbonyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 853349
• 分子式: C26H22N2O3S2
• 平均质量: 474.59448
• 单一同位素质量: 474.10718457
• SMILES: N1(C(=O)c2scnc2)Cc2c(c(OC3c4c(CC3)cccc4)cc(c3sccc3)c2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1CCc2c1cccc2)c1cccs1)c1scnc1
• InChI: InChI=1S/C26H22N2O3S2/c29-26(24-14-27-16-33-24)28-9-10-30-25-19(15-28)12-18(23-6-3-11-32-23)13-22(25)31-21-8-7-17-4-1-2-5-20(17)21/h1-6,11-14,16,21H,7-10,15H2
• InChIKey: UVOJQXFPLDUOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,3-dihydro-1H-inden-1-yloxy)-4-(1,3-thiazole-5-carbonyl)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-(2,3-dihydro-1H-inden-1-yloxy)-4-(1,3-thiazole-5-carbonyl)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-(2,3-dihydro-1H-inden-1-yloxy)-4-(1,3-thiazol-5-ylcarbonyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9931426
• LogD (pH = 7.4): 4.993147
• Log P: 4.993147
• 摩尔折射率: 129.7118 cm^3
• 极化性: 50.599426 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.55
• LOG S: -5.95
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4