7-(1-benzothiophen-3-yl)-4-[(2-ethylpyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 778688
• 分子式: C24H23N3O2S
• 平均质量: 417.52332
• 单一同位素质量: 417.15109799
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2nc(ncc2)CC)csc2c1cccc2
• Canonical SMILES: CCc1nccc(n1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C24H23N3O2S/c1-2-23-25-8-7-18(26-23)14-27-9-10-29-24-17(13-27)11-16(12-21(24)28)20-15-30-22-6-4-3-5-19(20)22/h3-8,11-12,15,28H,2,9-10,13-14H2,1H3
• InChIKey: KEHOTLQQDZZBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-4-[(2-ethylpyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-4-[(2-ethylpyrimidin-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-3-yl)-4-[(2-ethylpyrimidin-4-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.599434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.475589
• LogD (pH = 7.4): 4.8764987
• Log P: 4.88782
• 摩尔折射率: 119.5581 cm^3
• 极化性: 48.327583 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 4.27
• LOG S: -4.88
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4