1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethan-1-one

• ChemBase编号: 751725
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N2O3/c23-13-14-5-6-19-16(9-14)12-22(7-8-25-19)20(24)10-15-11-21-18-4-2-1-3-17(15)18/h1-6,9,11,21,23H,7-8,10,12-13H2
• InChIKey: SXAWQLNELWADNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(1H-indol-3-yl)ethanone
• 别名: [4-(1H-indol-3-ylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.955354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9780928
• LogD (pH = 7.4): 1.9780928
• Log P: 1.9780928
• 摩尔折射率: 95.9904 cm^3
• 极化性: 37.942245 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.1
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3