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

• ChemBase编号: 391480
• 分子式: C24H23NO3S
• 平均质量: 405.50932
• 单一同位素质量: 405.1398646
• SMILES: c12c(c(OC3c4c(CC3)cccc4)cc(c3sccc3)c2)OCCN(C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCOc2c(C1)cc(cc2OC1CCc2c1cccc2)c1cccs1
• InChI: InChI=1S/C24H23NO3S/c1-16(26)25-10-11-27-24-19(15-25)13-18(23-7-4-12-29-23)14-22(24)28-21-9-8-17-5-2-3-6-20(17)21/h2-7,12-14,21H,8-11,15H2,1H3
• InChIKey: XRWVHRMDZFCYTG-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]ethan-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]ethanone
• 别名: 4-acetyl-9-(2,3-dihydro-1H-inden-1-yloxy)-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): 4.34774
• LogD (pH = 7.4): 4.34774
• Log P: 4.34774
• 摩尔折射率: 114.0488 cm^3
• 极化性: 45.2751 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.17
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3