7-(1-benzothiophen-3-yl)-4-[(2S)-3-hydroxy-2-methylpropyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 465422
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)C[C@@H](CO)C)csc2c1cccc2
• Canonical SMILES: OC[C@H](CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2)C
• InChI: InChI=1S/C21H23NO3S/c1-14(12-23)10-22-6-7-25-21-16(11-22)8-15(9-19(21)24)18-13-26-20-5-3-2-4-17(18)20/h2-5,8-9,13-14,23-24H,6-7,10-12H2,1H3/t14-/m0/s1
• InChIKey: MXLXBFHEWHZCOI-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.608616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4081665
• LogD (pH = 7.4): 3.1279628
• Log P: 3.531062
• 摩尔折射率: 105.1262 cm^3
• 极化性: 43.058056 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 4.04
• LOG S: -4.34
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4