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

• ChemBase编号: 732065
• 分子式: C26H24N2O3S
• 平均质量: 444.54536
• 单一同位素质量: 444.15076364
• SMILES: c1(c2cc3c(c(c2)OCCc2ncccc2)OCCN(C3)C(=O)C)csc2c1cccc2
• Canonical SMILES: CC(=O)N1CCOc2c(C1)cc(cc2OCCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C26H24N2O3S/c1-18(29)28-11-13-31-26-20(16-28)14-19(23-17-32-25-8-3-2-7-22(23)25)15-24(26)30-12-9-21-6-4-5-10-27-21/h2-8,10,14-15,17H,9,11-13,16H2,1H3
• InChIKey: VRIWWWXYDJICDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-[2-(pyridin-2-yl)ethoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-acetyl-7-(1-benzothien-3-yl)-9-[2-(2-pyridinyl)ethoxy]-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): 3.8152573
• LogD (pH = 7.4): 4.0001955
• Log P: 4.003205
• 摩尔折射率: 124.9385 cm^3
• 极化性: 50.802334 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.8
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5