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

• ChemBase编号: 339741
• 分子式: C26H24N2O4S
• 平均质量: 460.54476
• 单一同位素质量: 460.14567826
• SMILES: c1(c2cc3c(c(c2)OCc2ncccc2)OCCN(C3)C(=O)COC)csc2c1cccc2
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OCc1ccccn1)c1csc2c1cccc2
• InChI: InChI=1S/C26H24N2O4S/c1-30-16-25(29)28-10-11-31-26-19(14-28)12-18(22-17-33-24-8-3-2-7-21(22)24)13-23(26)32-15-20-6-4-5-9-27-20/h2-9,12-13,17H,10-11,14-16H2,1H3
• InChIKey: LFRHQGQNVCJICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[7-(1-benzothiophen-3-yl)-9-(pyridin-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
• 别名: 7-(1-benzothien-3-yl)-4-(methoxyacetyl)-9-(2-pyridinylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.770523
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.584197
• LogD (pH = 7.4): 3.5919704
• Log P: 3.5920706
• 摩尔折射率: 126.6925 cm^3
• 极化性: 51.549385 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.18
• LOG S: -5.04
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5