1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 413226
• 分子式: C26H27NO3S
• 平均质量: 433.56248
• 单一同位素质量: 433.17116473
• SMILES: N1(C(=O)C(C)C)Cc2c(c(OC3c4c(CC3)cccc4)cc(c3sccc3)c2)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2OC1CCc2c1cccc2)c1cccs1)C(C)C
• InChI: InChI=1S/C26H27NO3S/c1-17(2)26(28)27-11-12-29-25-20(16-27)14-19(24-8-5-13-31-24)15-23(25)30-22-10-9-18-6-3-4-7-21(18)22/h3-8,13-15,17,22H,9-12,16H2,1-2H3
• InChIKey: WCJQMTIKBRBHHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 1-[9-(2,3-dihydro-1H-inden-1-yloxy)-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
• 别名: 9-(2,3-dihydro-1H-inden-1-yloxy)-4-isobutyryl-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5912623
• LogD (pH = 7.4): 5.5912623
• Log P: 5.5912623
• 摩尔折射率: 123.2502 cm^3
• 极化性: 48.962906 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.43
• LOG S: -6.07
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3