7-(1-benzothiophen-3-yl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 516046
• 分子式: C26H24N2O4S2
• 平均质量: 492.60976
• 单一同位素质量: 492.11774926
• SMILES: c1(nc(sc1)C)C(=O)N1Cc2c(c(cc(c3csc4c3cccc4)c2)OC2CCOC2)OCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C26H24N2O4S2/c1-16-27-22(15-33-16)26(29)28-7-9-31-25-18(12-28)10-17(11-23(25)32-19-6-8-30-13-19)21-14-34-24-5-3-2-4-20(21)24/h2-5,10-11,14-15,19H,6-9,12-13H2,1H3
• InChIKey: SHTOBDXBJFQDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-(2-methyl-1,3-thiazole-4-carbonyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(1-benzothien-3-yl)-4-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.101025
• LogD (pH = 7.4): 4.101028
• Log P: 4.1010284
• 摩尔折射率: 131.8633 cm^3
• 极化性: 52.88423 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.89
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4