1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 468413
• 分子式: C25H23NO3S2
• 平均质量: 449.58502
• 单一同位素质量: 449.1119356
• SMILES: c1(c2cc3c(c(c2)OCC)OCCN(C(=O)Cc2cscc2)C3)csc2c1cccc2
• Canonical SMILES: CCOc1cc(cc2c1OCCN(C2)C(=O)Cc1cscc1)c1csc2c1cccc2
• InChI: InChI=1S/C25H23NO3S2/c1-2-28-22-13-18(21-16-31-23-6-4-3-5-20(21)23)12-19-14-26(8-9-29-25(19)22)24(27)11-17-7-10-30-15-17/h3-7,10,12-13,15-16H,2,8-9,11,14H2,1H3
• InChIKey: MIWKRHJDWSAHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(thiophen-3-yl)ethanone
• 别名: 7-(1-benzothien-3-yl)-9-ethoxy-4-(3-thienylacetyl)-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): 5.1495094
• LogD (pH = 7.4): 5.1495094
• Log P: 5.1495094
• 摩尔折射率: 124.8819 cm^3
• 极化性: 50.40829 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.5
• LOG S: -6.76
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3