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

• ChemBase编号: 437476
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: N1(C(=O)CC2c3c(CC2)cccc3)Cc2c(OCC1)ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H23NO3/c23-14-15-5-8-20-18(11-15)13-22(9-10-25-20)21(24)12-17-7-6-16-3-1-2-4-19(16)17/h1-5,8,11,17,23H,6-7,9-10,12-14H2
• InChIKey: ZHKZBXKJFCKCPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.991087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6606138
• LogD (pH = 7.4): 2.660614
• Log P: 2.660614
• 摩尔折射率: 97.2925 cm^3
• 极化性: 37.452824 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.73
• LOG S: -3.99
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3