1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 441442
• 分子式: C25H26N2O3S
• 平均质量: 434.55054
• 单一同位素质量: 434.1664137
• SMILES: N1(C(=O)CSc2ccncc2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)C(=O)CSc1ccncc1)c1ccccc1
• InChI: InChI=1S/C25H26N2O3S/c1-2-29-25(19-6-4-3-5-7-19)20-8-9-23-21(16-20)17-27(14-15-30-23)24(28)18-31-22-10-12-26-13-11-22/h3-13,16,25H,2,14-15,17-18H2,1H3
• InChIKey: XVMBFYQHWHMEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 7-[ethoxy(phenyl)methyl]-4-[(4-pyridinylthio)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 18.775755
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5010135
• LogD (pH = 7.4): 3.6014624
• Log P: 3.6029513
• 摩尔折射率: 124.2131 cm^3
• 极化性: 48.23008 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.73
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5